methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

C28H32N6O3 — CID 165073450

IUPACmethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cnc5cc[nH]c5n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H32N6O3/c1-16-7-8-21-23(33(16)28(36)37-3)9-10-24-26(21)32-25(14-19-15-30-22-11-12-29-27(22)31-19)34(24)20-6-4-5-18(13-20)17(2)35/h9-12,15-16,18,20H,4-8,13-14H2,1-3H3,(H,29,31)/t16-,18+,20+/m0/s1
InChIKeyPBCUKLMDBFXWHI-ILZDJORESA-N
MW500.60 g/mol
LogP5.13
Rot. Bonds4

About methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate

methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (PubChem CID 165073450) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
PubChem CID165073450
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Namemethyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate
SMILESCOC(=O)N1c2ccc3c(nc(Cc4cnc5cc[nH]c5n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C
InChIInChI=1S/C28H32N6O3/c1-16-7-8-21-23(33(16)28(36)37-3)9-10-24-26(21)32-25(14-19-15-30-22-11-12-29-27(22)31-19)34(24)20-6-4-5-18(13-20)17(2)35/h9-12,15-16,18,20H,4-8,13-14H2,1-3H3,(H,29,31)/t16-,18+,20+/m0/s1
InChIKeyPBCUKLMDBFXWHI-ILZDJORESA-N
XLogP5.13
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The IUPAC name of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate (CID 165073450) is methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate.
What is the SMILES notation for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The canonical SMILES for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is COC(=O)N1c2ccc3c(nc(Cc4cnc5cc[nH]c5n4)n3[C@@H]3CCC[C@@H](C(C)=O)C3)c2CC[C@@H]1C.
What is the InChIKey of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
The InChIKey is PBCUKLMDBFXWHI-ILZDJORESA-N. The full InChI is InChI=1S/C28H32N6O3/c1-16-7-8-21-23(33(16)28(36)37-3)9-10-24-26(21)32-25(14-19-15-30-22-11-12-29-27(22)31-19)34(24)20-6-4-5-18(13-20)17(2)35/h9-12,15-16,18,20H,4-8,13-14H2,1-3H3,(H,29,31)/t16-,18+,20+/m0/s1.
What are the key properties of methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate?
methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7S)-3-[(1R,3R)-3-acetylcyclohexyl]-7-methyl-2-(5H-pyrrolo[2,3-b]pyrazin-3-ylmethyl)-8,9-dihydro-7H-imidazo[4,5-f]quinoline-6-carboxylate is sourced from PubChem (CID 165073450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).