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

C32H40Cl3N7O4 — CID 70245310

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
SMILESCOc1ccc([C@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2cc(C)cc(C)n2)c(OC)c1.Cl.Cl.Cl
InChIInChI=1S/C32H37N7O4.3ClH/c1-18-12-19(2)37-26(13-18)25(24-9-8-23(42-4)14-28(24)43-5)17-35-30-32(41)39-22(16-34-30)7-10-27(39)31(40)36-15-21-6-11-29(33)38-20(21)3;;;/h6,8-9,11-14,16,25,27H,7,10,15,17H2,1-5H3,(H2,33,38)(H,34,35)(H,36,40);3*1H/t25-,27-;;;/m0.../s1
InChIKeyQQMXERYGHGZNLF-JOASPGCGSA-N
MW693.08 g/mol
LogP4.87
Rot. Bonds10

About (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]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-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride (PubChem CID 70245310) has the molecular formula C32H40Cl3N7O4 and a molecular weight of 693.08 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]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-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
PubChem CID70245310
Molecular FormulaC32H40Cl3N7O4
Molecular Weight693.08 g/mol
Exact Mass691.22
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride
SMILESCOc1ccc([C@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2cc(C)cc(C)n2)c(OC)c1.Cl.Cl.Cl
InChIInChI=1S/C32H37N7O4.3ClH/c1-18-12-19(2)37-26(13-18)25(24-9-8-23(42-4)14-28(24)43-5)17-35-30-32(41)39-22(16-34-30)7-10-27(39)31(40)36-15-21-6-11-29(33)38-20(21)3;;;/h6,8-9,11-14,16,25,27H,7,10,15,17H2,1-5H3,(H2,33,38)(H,34,35)(H,36,40);3*1H/t25-,27-;;;/m0.../s1
InChIKeyQQMXERYGHGZNLF-JOASPGCGSA-N
XLogP4.87
TPSA146.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.08
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]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-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]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-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride (CID 70245310) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]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-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]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-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride is COc1ccc([C@H](CNc2ncc3n(c2=O)[C@H](C(=O)NCc2ccc(N)nc2C)CC3)c2cc(C)cc(C)n2)c(OC)c1.Cl.Cl.Cl.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride?
The InChIKey is QQMXERYGHGZNLF-JOASPGCGSA-N. The full InChI is InChI=1S/C32H37N7O4.3ClH/c1-18-12-19(2)37-26(13-18)25(24-9-8-23(42-4)14-28(24)43-5)17-35-30-32(41)39-22(16-34-30)7-10-27(39)31(40)36-15-21-6-11-29(33)38-20(21)3;;;/h6,8-9,11-14,16,25,27H,7,10,15,17H2,1-5H3,(H2,33,38)(H,34,35)(H,36,40);3*1H/t25-,27-;;;/m0.../s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[[(2R)-2-(2,4-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]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-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride has a molecular weight of 693.08 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 10 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-dimethoxyphenyl)-2-(4,6-dimethyl-2-pyridinyl)ethyl]amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;trihydrochloride is sourced from PubChem (CID 70245310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).