(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride

C28H31Cl2N7O2 — CID 20678725

IUPAC(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NC3CN(c4ccc5ccccc5c4)C3)c(=O)n21.Cl.Cl
InChIInChI=1S/C28H29N7O2.2ClH/c1-17-20(7-11-25(29)32-17)13-31-27(36)24-10-9-23-14-30-26(28(37)35(23)24)33-21-15-34(16-21)22-8-6-18-4-2-3-5-19(18)12-22;;/h2-8,11-12,14,21,24H,9-10,13,15-16H2,1H3,(H2,29,32)(H,30,33)(H,31,36);2*1H/t24-;;/m0../s1
InChIKeyCCYPMVVKSPFBHV-ASMAMLKCSA-N
MW568.51 g/mol
LogP3.63
Rot. Bonds6

About (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride

(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (PubChem CID 20678725) has the molecular formula C28H31Cl2N7O2 and a molecular weight of 568.51 g/mol. Its IUPAC name is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
PubChem CID20678725
Molecular FormulaC28H31Cl2N7O2
Molecular Weight568.51 g/mol
Exact Mass567.19
IUPAC Name(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride
SMILESCc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NC3CN(c4ccc5ccccc5c4)C3)c(=O)n21.Cl.Cl
InChIInChI=1S/C28H29N7O2.2ClH/c1-17-20(7-11-25(29)32-17)13-31-27(36)24-10-9-23-14-30-26(28(37)35(23)24)33-21-15-34(16-21)22-8-6-18-4-2-3-5-19(18)12-22;;/h2-8,11-12,14,21,24H,9-10,13,15-16H2,1H3,(H2,29,32)(H,30,33)(H,31,36);2*1H/t24-;;/m0../s1
InChIKeyCCYPMVVKSPFBHV-ASMAMLKCSA-N
XLogP3.63
TPSA118.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride 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-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The IUPAC name of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride (CID 20678725) is (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride.
What is the SMILES notation for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The canonical SMILES for (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is Cc1nc(N)ccc1CNC(=O)[C@@H]1CCc2cnc(NC3CN(c4ccc5ccccc5c4)C3)c(=O)n21.Cl.Cl.
What is the InChIKey of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
The InChIKey is CCYPMVVKSPFBHV-ASMAMLKCSA-N. The full InChI is InChI=1S/C28H29N7O2.2ClH/c1-17-20(7-11-25(29)32-17)13-31-27(36)24-10-9-23-14-30-26(28(37)35(23)24)33-21-15-34(16-21)22-8-6-18-4-2-3-5-19(18)12-22;;/h2-8,11-12,14,21,24H,9-10,13,15-16H2,1H3,(H2,29,32)(H,30,33)(H,31,36);2*1H/t24-;;/m0../s1.
What are the key properties of (6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride?
(6S)-N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride has a molecular weight of 568.51 g/mol, XLogP of 3.63, 6 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-[(1-naphthalen-2-ylazetidin-3-yl)amino]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxamide;dihydrochloride is sourced from PubChem (CID 20678725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).