(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride

C30H36Cl3N7O2 — CID 70248362

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
SMILESCc1ccc([C@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2ccccn2)c(C)c1.Cl.Cl.Cl
InChIInChI=1S/C30H33N7O2.3ClH/c1-18-7-10-23(19(2)14-18)24(25-6-4-5-13-32-25)17-34-28-30(39)37-22(16-33-28)9-11-26(37)29(38)35-15-21-8-12-27(31)36-20(21)3;;;/h4-8,10,12-14,16,24,26H,9,11,15,17H2,1-3H3,(H2,31,36)(H,33,34)(H,35,38);3*1H/t24-,26-;;;/m0.../s1
InChIKeyXVOBMKLJKLPMIC-OECLCLRMSA-N
MW633.02 g/mol
LogP4.85
Rot. Bonds8

About (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride (PubChem CID 70248362) has the molecular formula C30H36Cl3N7O2 and a molecular weight of 633.02 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride.

Molecular Properties

Compound Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
PubChem CID70248362
Molecular FormulaC30H36Cl3N7O2
Molecular Weight633.02 g/mol
Exact Mass631.20
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
SMILESCc1ccc([C@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2ccccn2)c(C)c1.Cl.Cl.Cl
InChIInChI=1S/C30H33N7O2.3ClH/c1-18-7-10-23(19(2)14-18)24(25-6-4-5-13-32-25)17-34-28-30(39)37-22(16-33-28)9-11-26(37)29(38)35-15-21-8-12-27(31)36-20(21)3;;;/h4-8,10,12-14,16,24,26H,9,11,15,17H2,1-3H3,(H2,31,36)(H,33,34)(H,35,38);3*1H/t24-,26-;;;/m0.../s1
InChIKeyXVOBMKLJKLPMIC-OECLCLRMSA-N
XLogP4.85
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.02
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
The IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride (CID 70248362) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride.
What is the SMILES notation for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
The canonical SMILES for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride is Cc1ccc([C@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2ccccn2)c(C)c1.Cl.Cl.Cl.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
The InChIKey is XVOBMKLJKLPMIC-OECLCLRMSA-N. The full InChI is InChI=1S/C30H33N7O2.3ClH/c1-18-7-10-23(19(2)14-18)24(25-6-4-5-13-32-25)17-34-28-30(39)37-22(16-33-28)9-11-26(37)29(38)35-15-21-8-12-27(31)36-20(21)3;;;/h4-8,10,12-14,16,24,26H,9,11,15,17H2,1-3H3,(H2,31,36)(H,33,34)(H,35,38);3*1H/t24-,26-;;;/m0.../s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride has a molecular weight of 633.02 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethylphenyl)-2-pyridin-2-ylethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride is sourced from PubChem (CID 70248362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).