6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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

C93H107N15O10 — CID 158357635

IUPAC6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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
SMILESCOc1ccc2c(c1)CCC(N)C2Cc1cccnc1.COc1ccc2c(c1)CCC(NC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2Cc1cccnc1.COc1ccc2c(c1)CCC(NC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2Cc1cccnc1.O=C(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/2C31H35N5O3.C17H20N2O.C14H17N3O3/c2*1-39-24-9-10-25-22(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;1-20-14-5-6-15-13(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*2-7,9-10,14,18-19,23,26-27H,8,11-13,15-17,20H2,1H3,(H,33,37)(H,34,38);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)
InChIKeyAVKAWCJVLZHHLV-UHFFFAOYSA-N
MW1594.97 g/mol
LogP11.40
Rot. Bonds20

About 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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

6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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 (PubChem CID 158357635) has the molecular formula C93H107N15O10 and a molecular weight of 1594.97 g/mol. Its IUPAC name is 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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.

Molecular Properties

Compound Name6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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
PubChem CID158357635
Molecular FormulaC93H107N15O10
Molecular Weight1594.97 g/mol
Exact Mass1593.83
IUPAC Name6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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
SMILESCOc1ccc2c(c1)CCC(N)C2Cc1cccnc1.COc1ccc2c(c1)CCC(NC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2Cc1cccnc1.COc1ccc2c(c1)CCC(NC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2Cc1cccnc1.O=C(O)CN1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/2C31H35N5O3.C17H20N2O.C14H17N3O3/c2*1-39-24-9-10-25-22(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;1-20-14-5-6-15-13(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*2-7,9-10,14,18-19,23,26-27H,8,11-13,15-17,20H2,1H3,(H,33,37)(H,34,38);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)
InChIKeyAVKAWCJVLZHHLV-UHFFFAOYSA-N
XLogP11.40
TPSA310.97 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001594.97
LogP ≤ 511.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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 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;bis(N-[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?
The IUPAC name of 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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 (CID 158357635) is 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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.
What is the SMILES notation for 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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?
The canonical SMILES for 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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 is COc1ccc2c(c1)CCC(N)C2Cc1cccnc1.COc1ccc2c(c1)CCC(NC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2Cc1cccnc1.COc1ccc2c(c1)CCC(NC(=O)CN1CCC(n3c(=O)[nH]c4ccccc43)CC1)C2Cc1cccnc1.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;bis(N-[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?
The InChIKey is AVKAWCJVLZHHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H35N5O3.C17H20N2O.C14H17N3O3/c2*1-39-24-9-10-25-22(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;1-20-14-5-6-15-13(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*2-7,9-10,14,18-19,23,26-27H,8,11-13,15-17,20H2,1H3,(H,33,37)(H,34,38);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).
What are the key properties of 6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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?
6-methoxy-1-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine;bis(N-[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 has a molecular weight of 1594.97 g/mol, XLogP of 11.40, 20 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;bis(N-[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 is sourced from PubChem (CID 158357635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).