7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

C27H29ClN6O3 — CID 59982181

IUPAC7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESNC(=O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)Nc1cccc(C(=O)N3CCCNCC3)c1)CC2
InChIInChI=1S/C27H29ClN6O3/c28-23-22(25(29)35)21-17-33(14-15-34(21)24(23)18-6-2-1-3-7-18)27(37)31-20-9-4-8-19(16-20)26(36)32-12-5-10-30-11-13-32/h1-4,6-9,16,30H,5,10-15,17H2,(H2,29,35)(H,31,37)
InChIKeyKKYFIZXRGFOWAK-UHFFFAOYSA-N
MW521.02 g/mol
LogP3.39
Rot. Bonds4

About 7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide

7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (PubChem CID 59982181) has the molecular formula C27H29ClN6O3 and a molecular weight of 521.02 g/mol. Its IUPAC name is 7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.

Molecular Properties

Compound Name7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
PubChem CID59982181
Molecular FormulaC27H29ClN6O3
Molecular Weight521.02 g/mol
Exact Mass520.20
IUPAC Name7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
SMILESNC(=O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)Nc1cccc(C(=O)N3CCCNCC3)c1)CC2
InChIInChI=1S/C27H29ClN6O3/c28-23-22(25(29)35)21-17-33(14-15-34(21)24(23)18-6-2-1-3-7-18)27(37)31-20-9-4-8-19(16-20)26(36)32-12-5-10-30-11-13-32/h1-4,6-9,16,30H,5,10-15,17H2,(H2,29,35)(H,31,37)
InChIKeyKKYFIZXRGFOWAK-UHFFFAOYSA-N
XLogP3.39
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.02
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-2-N-(4-chlorophenyl)-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 58761841
7-chloro-2-N-[2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide
CID 10185071
7-chloro-6-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine-8-carboxamide
CID 68886671
N-phenyl-1,4-diazepane-1-carboxamide;hydrochloride
CID 42886604
7-chloro-2-[(E)-N-[4-(hydroxymethyl)phenyl]-N'-isocyanocarbamimidoyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxamide
CID 58761926
8-carbamoyl-7-chloro-6-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylic acid
CID 141064669
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CID 62839609
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[3-(piperazine-1-carbonyl)phenyl]-piperazin-1-ylmethanone
CID 54070343
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The IUPAC name of 7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide (CID 59982181) is 7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide.
What is the SMILES notation for 7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The canonical SMILES for 7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is NC(=O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)Nc1cccc(C(=O)N3CCCNCC3)c1)CC2.
What is the InChIKey of 7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
The InChIKey is KKYFIZXRGFOWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O3/c28-23-22(25(29)35)21-17-33(14-15-34(21)24(23)18-6-2-1-3-7-18)27(37)31-20-9-4-8-19(16-20)26(36)32-12-5-10-30-11-13-32/h1-4,6-9,16,30H,5,10-15,17H2,(H2,29,35)(H,31,37).
What are the key properties of 7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide?
7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide has a molecular weight of 521.02 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-N-[3-(1,4-diazepane-1-carbonyl)phenyl]-6-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxamide is sourced from PubChem (CID 59982181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).