4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride

C21H22ClN5O3 — CID 171709514

IUPAC4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21)c1cnc2ccccn2c1=O
InChIInChI=1S/C21H21N5O3.ClH/c27-19-6-3-4-16-13-8-14(10-22-9-13)17(26(16)19)12-24-20(28)15-11-23-18-5-1-2-7-25(18)21(15)29;/h1-7,11,13-14,17,22H,8-10,12H2,(H,24,28);1H/t13-,14+,17+;/m1./s1
InChIKeyMPKJHHVTAJLVNV-RECIXLKMSA-N
MW427.89 g/mol
LogP0.96
Rot. Bonds3

About 4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride

4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride (PubChem CID 171709514) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride
PubChem CID171709514
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21)c1cnc2ccccn2c1=O
InChIInChI=1S/C21H21N5O3.ClH/c27-19-6-3-4-16-13-8-14(10-22-9-13)17(26(16)19)12-24-20(28)15-11-23-18-5-1-2-7-25(18)21(15)29;/h1-7,11,13-14,17,22H,8-10,12H2,(H,24,28);1H/t13-,14+,17+;/m1./s1
InChIKeyMPKJHHVTAJLVNV-RECIXLKMSA-N
XLogP0.96
TPSA97.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride with MolForge

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Related Compounds

(1S,5R)-3-[(2-cyclopropyl-4-hydroxypyrimidin-5-yl)carbonyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 70759072
(1R,5S)-3-((8-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71754632
(1R,5S)-3-((4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71754734
(1R,5S)-3-((7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one hydrochloride
CID 71754957
(1S,5R)-3-[(7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one
CID 71754958
(1R,5S)-3-((6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one
CID 71755121
(1R,9S)-11-[(8-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982318
(1R,9S)-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982355
(1R,9S)-11-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982452
(1R,9S)-11-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982559
3-[3-(1-Aminoethyl)piperidine-1-carbonyl]-7-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119592864
2-[[3-(1-Aminoethyl)piperidin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one;hydrochloride
CID 119925680

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride?
The IUPAC name of 4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride (CID 171709514) is 4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride?
The canonical SMILES for 4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride is Cl.O=C(NC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21)c1cnc2ccccn2c1=O.
What is the InChIKey of 4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride?
The InChIKey is MPKJHHVTAJLVNV-RECIXLKMSA-N. The full InChI is InChI=1S/C21H21N5O3.ClH/c27-19-6-3-4-16-13-8-14(10-22-9-13)17(26(16)19)12-24-20(28)15-11-23-18-5-1-2-7-25(18)21(15)29;/h1-7,11,13-14,17,22H,8-10,12H2,(H,24,28);1H/t13-,14+,17+;/m1./s1.
What are the key properties of 4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride?
4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride has a molecular weight of 427.89 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]pyrido[1,2-a]pyrimidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 171709514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).