N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol

C63H90N6O4 — CID 158763007

IUPACN-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N[C@H]5CCC[C@H](O)[C@@H]5O)CC4)n3)ccc21.CC1(C)O[C@@H]2[C@@H](NC3CCN(c4cccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)n4)CC3)CCC[C@@H]2O1
InChIInChI=1S/C33H47N3O2.C30H43N3O2/c1-31(2)17-18-32(3,4)25-21-22(13-14-24(25)31)26-9-8-12-29(35-26)36-19-15-23(16-20-36)34-27-10-7-11-28-30(27)38-33(5,6)37-28;1-29(2)15-16-30(3,4)23-19-20(11-12-22(23)29)24-7-6-10-27(32-24)33-17-13-21(14-18-33)31-25-8-5-9-26(34)28(25)35/h8-9,12-14,21,23,27-28,30,34H,7,10-11,15-20H2,1-6H3;6-7,10-12,19,21,25-26,28,31,34-35H,5,8-9,13-18H2,1-4H3/t27-,28-,30+;25-,26-,28+/m00/s1
InChIKeyIOXDUFSRLYAUIC-JFODZXHESA-N
MW995.45 g/mol
LogP11.66
Rot. Bonds8

About N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol

N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol (PubChem CID 158763007) has the molecular formula C63H90N6O4 and a molecular weight of 995.45 g/mol. Its IUPAC name is N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound NameN-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol
PubChem CID158763007
Molecular FormulaC63H90N6O4
Molecular Weight995.45 g/mol
Exact Mass994.70
IUPAC NameN-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N[C@H]5CCC[C@H](O)[C@@H]5O)CC4)n3)ccc21.CC1(C)O[C@@H]2[C@@H](NC3CCN(c4cccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)n4)CC3)CCC[C@@H]2O1
InChIInChI=1S/C33H47N3O2.C30H43N3O2/c1-31(2)17-18-32(3,4)25-21-22(13-14-24(25)31)26-9-8-12-29(35-26)36-19-15-23(16-20-36)34-27-10-7-11-28-30(27)38-33(5,6)37-28;1-29(2)15-16-30(3,4)23-19-20(11-12-22(23)29)24-7-6-10-27(32-24)33-17-13-21(14-18-33)31-25-8-5-9-26(34)28(25)35/h8-9,12-14,21,23,27-28,30,34H,7,10-11,15-20H2,1-6H3;6-7,10-12,19,21,25-26,28,31,34-35H,5,8-9,13-18H2,1-4H3/t27-,28-,30+;25-,26-,28+/m00/s1
InChIKeyIOXDUFSRLYAUIC-JFODZXHESA-N
XLogP11.66
TPSA115.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.45
LogP ≤ 511.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol (CID 158763007) is N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(N[C@H]5CCC[C@H](O)[C@@H]5O)CC4)n3)ccc21.CC1(C)O[C@@H]2[C@@H](NC3CCN(c4cccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)n4)CC3)CCC[C@@H]2O1.
What is the InChIKey of N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol?
The InChIKey is IOXDUFSRLYAUIC-JFODZXHESA-N. The full InChI is InChI=1S/C33H47N3O2.C30H43N3O2/c1-31(2)17-18-32(3,4)25-21-22(13-14-24(25)31)26-9-8-12-29(35-26)36-19-15-23(16-20-36)34-27-10-7-11-28-30(27)38-33(5,6)37-28;1-29(2)15-16-30(3,4)23-19-20(11-12-22(23)29)24-7-6-10-27(32-24)33-17-13-21(14-18-33)31-25-8-5-9-26(34)28(25)35/h8-9,12-14,21,23,27-28,30,34H,7,10-11,15-20H2,1-6H3;6-7,10-12,19,21,25-26,28,31,34-35H,5,8-9,13-18H2,1-4H3/t27-,28-,30+;25-,26-,28+/m00/s1.
What are the key properties of N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol?
N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol has a molecular weight of 995.45 g/mol, XLogP of 11.66, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,7aS)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-yl]-1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-amine;(1S,2R,3S)-3-[[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 158763007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).