(1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol

C25H38N2O3 — CID 138613242

IUPAC(1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol
SMILESC[C@]1([C@@]23CC[C@@]4(C)[C@@H](CC[C@@]4(O)c4ccccn4)C2(CN)C3)CC[C@H](O)C[C@@H]1CO
InChIInChI=1S/C25H38N2O3/c1-21(8-6-18(29)13-17(21)14-28)24-11-10-22(2)19(23(24,15-24)16-26)7-9-25(22,30)20-5-3-4-12-27-20/h3-5,12,17-19,28-30H,6-11,13-16,26H2,1-2H3/t17-,18+,19-,21+,22+,23?,24+,25-/m1/s1
InChIKeyZMEFNAKVDYJVGJ-VBWASNNQSA-N
MW414.59 g/mol
LogP2.97
Rot. Bonds4

About (1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol

(1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol (PubChem CID 138613242) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is (1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol.

Molecular Properties

Compound Name(1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol
PubChem CID138613242
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name(1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol
SMILESC[C@]1([C@@]23CC[C@@]4(C)[C@@H](CC[C@@]4(O)c4ccccn4)C2(CN)C3)CC[C@H](O)C[C@@H]1CO
InChIInChI=1S/C25H38N2O3/c1-21(8-6-18(29)13-17(21)14-28)24-11-10-22(2)19(23(24,15-24)16-26)7-9-25(22,30)20-5-3-4-12-27-20/h3-5,12,17-19,28-30H,6-11,13-16,26H2,1-2H3/t17-,18+,19-,21+,22+,23?,24+,25-/m1/s1
InChIKeyZMEFNAKVDYJVGJ-VBWASNNQSA-N
XLogP2.97
TPSA99.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol with MolForge

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Related Compounds

[1-(aminomethyl)-2-methyl-2-pyridin-2-ylcyclopropyl]methanol
CID 63042187
[2-(2-aminoethyl)-2-pyridin-2-ylcyclopropyl]methanol
CID 123588812
2-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyridine
CID 163800991
(1S,2R,10S,11R,12R,13R,14S,17S,18S)-2,18-dimethyl-17-pyridin-2-yl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-11,12,17-triol
CID 155773248
(1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(aminomethyl)-1-phenyl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride
CID 86273710
2-[(dimethylamino)methyl]-1-pyridin-2-ylcyclohexan-1-ol
CID 5101432
1-(aminomethyl)-4-[methyl(2-pyridin-2-ylethyl)amino]cyclohexan-1-ol
CID 117039421
2-[4-(dimethylamino)-4-pyridin-2-ylcyclohexyl]acetic acid
CID 67386533
[2,2-dimethyl-1-(pyridin-2-ylmethyl)pyrrolidin-3-yl]methanol
CID 117017714
(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfanyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol;(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-pyridin-2-ylsulfonyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol
CID 165094730
(1S)-1,7,7-trimethyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 139370439
(1S,2S,4S)-1,7,7-trimethyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.1]heptan-2-amine
CID 46831020

Frequently Asked Questions

What is the IUPAC name of (1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol?
The IUPAC name of (1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol (CID 138613242) is (1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol.
What is the SMILES notation for (1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol?
The canonical SMILES for (1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol is C[C@]1([C@@]23CC[C@@]4(C)[C@@H](CC[C@@]4(O)c4ccccn4)C2(CN)C3)CC[C@H](O)C[C@@H]1CO.
What is the InChIKey of (1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol?
The InChIKey is ZMEFNAKVDYJVGJ-VBWASNNQSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-21(8-6-18(29)13-17(21)14-28)24-11-10-22(2)19(23(24,15-24)16-26)7-9-25(22,30)20-5-3-4-12-27-20/h3-5,12,17-19,28-30H,6-11,13-16,26H2,1-2H3/t17-,18+,19-,21+,22+,23?,24+,25-/m1/s1.
What are the key properties of (1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol?
(1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol has a molecular weight of 414.59 g/mol, XLogP of 2.97, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3aS,4S,6aS)-6b-(aminomethyl)-1a-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-3a-methyl-4-pyridin-2-yl-1,2,3,5,6,6a-hexahydrocyclopropa[e]inden-4-ol is sourced from PubChem (CID 138613242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).