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

C22H29ClN6O3 — CID 11754032

IUPAC(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3c(Cl)nc(NC(C)COC)c(=O)n32)cc1
InChIInChI=1S/C22H29ClN6O3/c1-12(11-32-4)27-19-21(31)29-15(9-22(2,3)16(29)17(23)28-19)20(30)26-10-13-5-7-14(8-6-13)18(24)25/h5-8,12,15H,9-11H2,1-4H3,(H3,24,25)(H,26,30)(H,27,28)/t12?,15-/m0/s1
InChIKeyHDKGLUNOJUAXSC-CVRLYYSRSA-N
MW460.97 g/mol
LogP2.17
Rot. Bonds8

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

(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (PubChem CID 11754032) has the molecular formula C22H29ClN6O3 and a molecular weight of 460.97 g/mol. Its IUPAC name is (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide.

Molecular Properties

Compound Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
PubChem CID11754032
Molecular FormulaC22H29ClN6O3
Molecular Weight460.97 g/mol
Exact Mass460.20
IUPAC Name(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3c(Cl)nc(NC(C)COC)c(=O)n32)cc1
InChIInChI=1S/C22H29ClN6O3/c1-12(11-32-4)27-19-21(31)29-15(9-22(2,3)16(29)17(23)28-19)20(30)26-10-13-5-7-14(8-6-13)18(24)25/h5-8,12,15H,9-11H2,1-4H3,(H3,24,25)(H,26,30)(H,27,28)/t12?,15-/m0/s1
InChIKeyHDKGLUNOJUAXSC-CVRLYYSRSA-N
XLogP2.17
TPSA135.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The IUPAC name of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide (CID 11754032) is (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-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-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The canonical SMILES for (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)[C@@H]2CC(C)(C)c3c(Cl)nc(NC(C)COC)c(=O)n32)cc1.
What is the InChIKey of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
The InChIKey is HDKGLUNOJUAXSC-CVRLYYSRSA-N. The full InChI is InChI=1S/C22H29ClN6O3/c1-12(11-32-4)27-19-21(31)29-15(9-22(2,3)16(29)17(23)28-19)20(30)26-10-13-5-7-14(8-6-13)18(24)25/h5-8,12,15H,9-11H2,1-4H3,(H3,24,25)(H,26,30)(H,27,28)/t12?,15-/m0/s1.
What are the key properties of (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide?
(6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 2.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(4-carbamimidoylphenyl)methyl]-1-chloro-3-(1-methoxypropan-2-ylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxamide is sourced from PubChem (CID 11754032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).