(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

C24H31ClN6O2 — CID 11754502

IUPAC(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(CC)(CC)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIInChI=1S/C24H31ClN6O2/c1-3-24(4-2)12-17(22(32)28-13-14-8-10-15(11-9-14)20(26)27)31-18(24)19(25)30-21(23(31)33)29-16-6-5-7-16/h8-11,16-17H,3-7,12-13H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)/t17-/m0/s1
InChIKeyPSBXYQNRXKCBMB-KRWDZBQOSA-N
MW471.01 g/mol
LogP3.46
Rot. Bonds8

About (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide

(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 11754502) has the molecular formula C24H31ClN6O2 and a molecular weight of 471.01 g/mol. Its IUPAC name is (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID11754502
Molecular FormulaC24H31ClN6O2
Molecular Weight471.01 g/mol
Exact Mass470.22
IUPAC Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(CC)(CC)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
InChIInChI=1S/C24H31ClN6O2/c1-3-24(4-2)12-17(22(32)28-13-14-8-10-15(11-9-14)20(26)27)31-18(24)19(25)30-21(23(31)33)29-16-6-5-7-16/h8-11,16-17H,3-7,12-13H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)/t17-/m0/s1
InChIKeyPSBXYQNRXKCBMB-KRWDZBQOSA-N
XLogP3.46
TPSA125.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.01
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 11754502) is (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide.
What is the SMILES notation for (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(CC)(CC)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1.
What is the InChIKey of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is PSBXYQNRXKCBMB-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H31ClN6O2/c1-3-24(4-2)12-17(22(32)28-13-14-8-10-15(11-9-14)20(26)27)31-18(24)19(25)30-21(23(31)33)29-16-6-5-7-16/h8-11,16-17H,3-7,12-13H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)/t17-/m0/s1.
What are the key properties of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 471.01 g/mol, XLogP of 3.46, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 11754502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).