N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide

C25H37N3O3 — CID 86267452

IUPACN-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide
SMILESC=C1CC[C@H]2[C@H](CNC(=O)c3cnccn3)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C25H37N3O3/c1-16-4-5-20-19(13-28-23(31)22-14-26-10-11-27-22)21(7-9-24(16,20)2)25(3)8-6-18(30)12-17(25)15-29/h10-11,14,17-21,29-30H,1,4-9,12-13,15H2,2-3H3,(H,28,31)/t17-,18+,19+,20+,21+,24-,25+/m1/s1
InChIKeyCYUGEIFEVDAQOF-XUZFWGHHSA-N
MW427.59 g/mol
LogP3.36
Rot. Bonds5

About N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide

N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide (PubChem CID 86267452) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide
PubChem CID86267452
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC NameN-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide
SMILESC=C1CC[C@H]2[C@H](CNC(=O)c3cnccn3)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C25H37N3O3/c1-16-4-5-20-19(13-28-23(31)22-14-26-10-11-27-22)21(7-9-24(16,20)2)25(3)8-6-18(30)12-17(25)15-29/h10-11,14,17-21,29-30H,1,4-9,12-13,15H2,2-3H3,(H,28,31)/t17-,18+,19+,20+,21+,24-,25+/m1/s1
InChIKeyCYUGEIFEVDAQOF-XUZFWGHHSA-N
XLogP3.36
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide with MolForge

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Related Compounds

N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-4-fluorobenzamide
CID 86267663
4-[7a-methyl-1-methylidene-4-[(pyridin-4-ylmethylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 123360673
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[(cyclopropylmethylamino)methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 90423729
1-[[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea
CID 90424140
1-[[(3aS,4R,5R,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]-3-benzylurea
CID 86268904
[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcyanamide
CID 86269918
2-[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]acetamide
CID 90423369
(1S,3S,4R)-4-[(4S,7aR)-7a-methyl-1-methylidene-4-[(1H-pyrrol-2-ylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11442628
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-7a-methyl-1-methylidene-4-[[(1-methylpiperidin-4-yl)amino]methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;acetic acid
CID 131745870
(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[(2,2-difluoro-1,3-benzodioxol-5-yl)methylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 86268490
4-[7a-methyl-1-methylidene-4-[(2-methylpropylamino)methyl]-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 66838133
4-[4-[[2-(dimethylamino)ethylamino]methyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol
CID 66838165

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide (CID 86267452) is N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide is C=C1CC[C@H]2[C@H](CNC(=O)c3cnccn3)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is CYUGEIFEVDAQOF-XUZFWGHHSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-16-4-5-20-19(13-28-23(31)22-14-26-10-11-27-22)21(7-9-24(16,20)2)25(3)8-6-18(30)12-17(25)15-29/h10-11,14,17-21,29-30H,1,4-9,12-13,15H2,2-3H3,(H,28,31)/t17-,18+,19+,20+,21+,24-,25+/m1/s1.
What are the key properties of N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide?
N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-hydroxy-2-(hydroxymethyl)-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 86267452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).