6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride

C93H115Cl6N15O9 — CID 159578057

IUPAC6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride
SMILESCOc1ccc2c(c1)CCC(N)C2Cc1cccnc1.COc1ccc2c(c1)CCC(NC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)[C@H]2Cc1cccnc1.COc1ccc2c(c1)CCC(NCCN1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2Cc1cccnc1.Cl.Cl.Cl.Cl.Cl.Cl.O=C(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C31H35N5O3.C31H37N5O2.C17H20N2O.C14H17N3O3.6ClH/c1-39-24-9-10-25-22(18-24)8-11-27(26(25)17-21-5-4-14-32-19-21)33-30(37)20-35-15-12-23(13-16-35)36-29-7-3-2-6-28(29)34-31(36)38;1-38-25-9-10-26-23(20-25)8-11-28(27(26)19-22-5-4-14-32-21-22)33-15-18-35-16-12-24(13-17-35)36-30-7-3-2-6-29(30)34-31(36)37;1-20-14-5-6-15-13(10-14)4-7-17(18)16(15)9-12-3-2-8-19-11-12;18-13(19)9-16-7-5-10(6-8-16)17-12-4-2-1-3-11(12)15-14(17)20;;;;;;/h2-7,9-10,14,18-19,23,26-27H,8,11-13,15-17,20H2,1H3,(H,33,37)(H,34,38);2-7,9-10,14,20-21,24,27-28,33H,8,11-13,15-19H2,1H3,(H,34,37);2-3,5-6,8,10-11,16-17H,4,7,9,18H2,1H3;1-4,10H,5-9H2,(H,15,20)(H,18,19);6*1H/t26-,27?;;;;;;;;;/m0........./s1
InChIKeyRIHSDOWXOCBBPK-KZWUCCJESA-N
MW1799.76 g/mol
LogP14.40
Rot. Bonds21

About 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride

6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride (PubChem CID 159578057) has the molecular formula C93H115Cl6N15O9 and a molecular weight of 1799.76 g/mol. Its IUPAC name is 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride.

Molecular Properties

Compound Name6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride
PubChem CID159578057
Molecular FormulaC93H115Cl6N15O9
Molecular Weight1799.76 g/mol
Exact Mass1795.71
IUPAC Name6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride
SMILESCOc1ccc2c(c1)CCC(N)C2Cc1cccnc1.COc1ccc2c(c1)CCC(NC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)[C@H]2Cc1cccnc1.COc1ccc2c(c1)CCC(NCCN1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2Cc1cccnc1.Cl.Cl.Cl.Cl.Cl.Cl.O=C(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C31H35N5O3.C31H37N5O2.C17H20N2O.C14H17N3O3.6ClH/c1-39-24-9-10-25-22(18-24)8-11-27(26(25)17-21-5-4-14-32-19-21)33-30(37)20-35-15-12-23(13-16-35)36-29-7-3-2-6-28(29)34-31(36)38;1-38-25-9-10-26-23(20-25)8-11-28(27(26)19-22-5-4-14-32-21-22)33-15-18-35-16-12-24(13-17-35)36-30-7-3-2-6-29(30)34-31(36)37;1-20-14-5-6-15-13(10-14)4-7-17(18)16(15)9-12-3-2-8-19-11-12;18-13(19)9-16-7-5-10(6-8-16)17-12-4-2-1-3-11(12)15-14(17)20;;;;;;/h2-7,9-10,14,18-19,23,26-27H,8,11-13,15-17,20H2,1H3,(H,33,37)(H,34,38);2-7,9-10,14,20-21,24,27-28,33H,8,11-13,15-19H2,1H3,(H,34,37);2-3,5-6,8,10-11,16-17H,4,7,9,18H2,1H3;1-4,10H,5-9H2,(H,15,20)(H,18,19);6*1H/t26-,27?;;;;;;;;;/m0........./s1
InChIKeyRIHSDOWXOCBBPK-KZWUCCJESA-N
XLogP14.40
TPSA293.90 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001799.76
LogP ≤ 514.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride?
The IUPAC name of 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride (CID 159578057) is 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride.
What is the SMILES notation for 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride?
The canonical SMILES for 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride is COc1ccc2c(c1)CCC(N)C2Cc1cccnc1.COc1ccc2c(c1)CCC(NC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)[C@H]2Cc1cccnc1.COc1ccc2c(c1)CCC(NCCN1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2Cc1cccnc1.Cl.Cl.Cl.Cl.Cl.Cl.O=C(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride?
The InChIKey is RIHSDOWXOCBBPK-KZWUCCJESA-N. The full InChI is InChI=1S/C31H35N5O3.C31H37N5O2.C17H20N2O.C14H17N3O3.6ClH/c1-39-24-9-10-25-22(18-24)8-11-27(26(25)17-21-5-4-14-32-19-21)33-30(37)20-35-15-12-23(13-16-35)36-29-7-3-2-6-28(29)34-31(36)38;1-38-25-9-10-26-23(20-25)8-11-28(27(26)19-22-5-4-14-32-21-22)33-15-18-35-16-12-24(13-17-35)36-30-7-3-2-6-29(30)34-31(36)37;1-20-14-5-6-15-13(10-14)4-7-17(18)16(15)9-12-3-2-8-19-11-12;18-13(19)9-16-7-5-10(6-8-16)17-12-4-2-1-3-11(12)15-14(17)20;;;;;;/h2-7,9-10,14,18-19,23,26-27H,8,11-13,15-17,20H2,1H3,(H,33,37)(H,34,38);2-7,9-10,14,20-21,24,27-28,33H,8,11-13,15-19H2,1H3,(H,34,37);2-3,5-6,8,10-11,16-17H,4,7,9,18H2,1H3;1-4,10H,5-9H2,(H,15,20)(H,18,19);6*1H/t26-,27?;;;;;;;;;/m0........./s1.
What are the key properties of 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride?
6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride has a molecular weight of 1799.76 g/mol, XLogP of 14.40, 21 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;3-[1-[2-[[6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one;N-[(1S)-6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide;2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetic acid;hexahydrochloride is sourced from PubChem (CID 159578057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).