trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide

C29H30N6O — CID 66737962

IUPACtrans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)C1)c1ccccc1
InChIInChI=1S/C29H30N6O/c1-18(19-8-3-2-4-9-19)32-29(36)22-12-7-11-21(16-22)28-34-25(26-27(30)31-14-15-35(26)28)24-17-20-10-5-6-13-23(20)33-24/h2-6,8-10,13-15,17-18,21-22,33H,7,11-12,16H2,1H3,(H2,30,31)(H,32,36)/t18-,21-,22-/m0/s1
InChIKeySSIDIFVHSOVQMV-NYVOZVTQSA-N
MW478.60 g/mol
LogP5.61
Rot. Bonds5

About trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide

trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 66737962) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide
PubChem CID66737962
Molecular FormulaC29H30N6O
Molecular Weight478.60 g/mol
Exact Mass478.25
IUPAC Nametrans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide
SMILESC[C@H](NC(=O)[C@H]1CCC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)C1)c1ccccc1
InChIInChI=1S/C29H30N6O/c1-18(19-8-3-2-4-9-19)32-29(36)22-12-7-11-21(16-22)28-34-25(26-27(30)31-14-15-35(26)28)24-17-20-10-5-6-13-23(20)33-24/h2-6,8-10,13-15,17-18,21-22,33H,7,11-12,16H2,1H3,(H2,30,31)(H,32,36)/t18-,21-,22-/m0/s1
InChIKeySSIDIFVHSOVQMV-NYVOZVTQSA-N
XLogP5.61
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide (CID 66737962) is trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide is C[C@H](NC(=O)[C@H]1CCC[C@H](c2nc(-c3cc4ccccc4[nH]3)c3c(N)nccn23)C1)c1ccccc1.
What is the InChIKey of trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is SSIDIFVHSOVQMV-NYVOZVTQSA-N. The full InChI is InChI=1S/C29H30N6O/c1-18(19-8-3-2-4-9-19)32-29(36)22-12-7-11-21(16-22)28-34-25(26-27(30)31-14-15-35(26)28)24-17-20-10-5-6-13-23(20)33-24/h2-6,8-10,13-15,17-18,21-22,33H,7,11-12,16H2,1H3,(H2,30,31)(H,32,36)/t18-,21-,22-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide?
trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]-N-[(1S)-1-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 66737962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).