N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide

C28H42N2O — CID 170122767

IUPACN-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide
SMILESC[C@H]1CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](CNC(=O)c5cccnc5)CCC[C@H]4[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C28H42N2O/c1-19-9-10-24-22-12-14-28(3)21(18-30-26(31)20-6-5-15-29-17-20)7-4-8-25(28)23(22)11-13-27(24,2)16-19/h5-6,15,17,19,21-25H,4,7-14,16,18H2,1-3H3,(H,30,31)/t19-,21+,22-,23+,24+,25-,27+,28+/m0/s1
InChIKeyGIYKRJQAPQZTJF-WWIGKZBHSA-N
MW422.66 g/mol
LogP6.50
Rot. Bonds3

About N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide

N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide (PubChem CID 170122767) has the molecular formula C28H42N2O and a molecular weight of 422.66 g/mol. Its IUPAC name is N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide
PubChem CID170122767
Molecular FormulaC28H42N2O
Molecular Weight422.66 g/mol
Exact Mass422.33
IUPAC NameN-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide
SMILESC[C@H]1CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](CNC(=O)c5cccnc5)CCC[C@H]4[C@@H]3CC[C@]2(C)C1
InChIInChI=1S/C28H42N2O/c1-19-9-10-24-22-12-14-28(3)21(18-30-26(31)20-6-5-15-29-17-20)7-4-8-25(28)23(22)11-13-27(24,2)16-19/h5-6,15,17,19,21-25H,4,7-14,16,18H2,1-3H3,(H,30,31)/t19-,21+,22-,23+,24+,25-,27+,28+/m0/s1
InChIKeyGIYKRJQAPQZTJF-WWIGKZBHSA-N
XLogP6.50
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(8,12a-dimethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12-hexadecahydro-1H-chrysen-1-yl)methyl]pyridine-3-carboxamide
CID 155752715
N-[[(1S,4aS,4bR,6aR,8R,10aS,10bR,12aS)-8-hydroxy-8,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]-4-cyanobenzamide
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CID 78956674
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CID 100628883
N-(1-carbamothioyl-4-methylcyclohexyl)pyridine-3-carboxamide
CID 61120552
N-[(5-oxopyrrolidin-2-yl)methyl]pyridine-3-carboxamide
CID 110732294
N-[3-(cyclopentanecarbonylamino)propyl]pyridine-3-carboxamide
CID 108926695
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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide (CID 170122767) is N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide is C[C@H]1CC[C@@H]2[C@H]3CC[C@]4(C)[C@@H](CNC(=O)c5cccnc5)CCC[C@H]4[C@@H]3CC[C@]2(C)C1.
What is the InChIKey of N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide?
The InChIKey is GIYKRJQAPQZTJF-WWIGKZBHSA-N. The full InChI is InChI=1S/C28H42N2O/c1-19-9-10-24-22-12-14-28(3)21(18-30-26(31)20-6-5-15-29-17-20)7-4-8-25(28)23(22)11-13-27(24,2)16-19/h5-6,15,17,19,21-25H,4,7-14,16,18H2,1-3H3,(H,30,31)/t19-,21+,22-,23+,24+,25-,27+,28+/m0/s1.
What are the key properties of N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide?
N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide has a molecular weight of 422.66 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4aS,4bR,6aR,8S,10aR,10bS,12aS)-6a,8,12a-trimethyl-1,2,3,4,4a,4b,5,6,7,8,9,10,10a,10b,11,12-hexadecahydrochrysen-1-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 170122767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).