N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide

C26H40N4O3 — CID 38031627

IUPACN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC3CCCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cnccn1
InChIInChI=1S/C26H40N4O3/c1-16(24(32)29-18-7-5-4-6-8-18)19-9-11-26(3)12-10-20(17(2)22(26)23(19)31)30-25(33)21-15-27-13-14-28-21/h13-20,22-23,31H,4-12H2,1-3H3,(H,29,32)(H,30,33)/t16-,17+,19-,20-,22+,23-,26-/m0/s1
InChIKeyZECGYQXSFQLJRC-WRDAWAIASA-N
MW456.63 g/mol
LogP3.48
Rot. Bonds5

About N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide

N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide (PubChem CID 38031627) has the molecular formula C26H40N4O3 and a molecular weight of 456.63 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
PubChem CID38031627
Molecular FormulaC26H40N4O3
Molecular Weight456.63 g/mol
Exact Mass456.31
IUPAC NameN-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC3CCCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cnccn1
InChIInChI=1S/C26H40N4O3/c1-16(24(32)29-18-7-5-4-6-8-18)19-9-11-26(3)12-10-20(17(2)22(26)23(19)31)30-25(33)21-15-27-13-14-28-21/h13-20,22-23,31H,4-12H2,1-3H3,(H,29,32)(H,30,33)/t16-,17+,19-,20-,22+,23-,26-/m0/s1
InChIKeyZECGYQXSFQLJRC-WRDAWAIASA-N
XLogP3.48
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.63
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide?
The IUPAC name of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide (CID 38031627) is N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide is C[C@H]1[C@@H]2[C@@H](O)[C@H]([C@H](C)C(=O)NC3CCCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cnccn1.
What is the InChIKey of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide?
The InChIKey is ZECGYQXSFQLJRC-WRDAWAIASA-N. The full InChI is InChI=1S/C26H40N4O3/c1-16(24(32)29-18-7-5-4-6-8-18)19-9-11-26(3)12-10-20(17(2)22(26)23(19)31)30-25(33)21-15-27-13-14-28-21/h13-20,22-23,31H,4-12H2,1-3H3,(H,29,32)(H,30,33)/t16-,17+,19-,20-,22+,23-,26-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide?
N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide has a molecular weight of 456.63 g/mol, XLogP of 3.48, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7S,8S,8aS)-7-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 38031627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).