7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C23H31ClN4O — CID 164694636

IUPAC7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4cc(Cl)ccc4n3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C23H31ClN4O/c1-2-5-20-16-10-17(21-6-3-4-9-27(20)21)13-26(12-16)15-19-11-23(29)28-14-18(24)7-8-22(28)25-19/h7-8,11,14,16-17,20-21H,2-6,9-10,12-13,15H2,1H3/t16-,17+,20-,21-/m0/s1
InChIKeyVUPMZTHXPRQPLH-JWWGGVBKSA-N
MW414.98 g/mol
LogP3.82
Rot. Bonds4

About 7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 164694636) has the molecular formula C23H31ClN4O and a molecular weight of 414.98 g/mol. Its IUPAC name is 7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID164694636
Molecular FormulaC23H31ClN4O
Molecular Weight414.98 g/mol
Exact Mass414.22
IUPAC Name7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4cc(Cl)ccc4n3)C2)[C@@H]2CCCCN21
InChIInChI=1S/C23H31ClN4O/c1-2-5-20-16-10-17(21-6-3-4-9-27(20)21)13-26(12-16)15-19-11-23(29)28-14-18(24)7-8-22(28)25-19/h7-8,11,14,16-17,20-21H,2-6,9-10,12-13,15H2,1H3/t16-,17+,20-,21-/m0/s1
InChIKeyVUPMZTHXPRQPLH-JWWGGVBKSA-N
XLogP3.82
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

7-chloro-2-[(1R,2S,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-ylmethyl]-4H-pyrido[1,2-a]pyrimidin-4-one
CID 155494434
6-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]methyl}-2-methyl-4-pyrimidinol
CID 164696427
(1R,8S,9S)-11-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one
CID 164698643
3-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one formate
CID 165419296
(1R,2S,8S,9S)-11-[(9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one formate
CID 165425739
6-methyl-3-{[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
CID 166619036
(1R,2S,8R,9S)-N,N-dimethyl-6-oxo-11-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0~2,7~]tridecane-8-carboxamide
CID 171388077
(1S,2S,8R,9R)-N,N-dimethyl-6-oxo-11-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992050

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 164694636) is 7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is CCC[C@H]1[C@H]2C[C@H](CN(Cc3cc(=O)n4cc(Cl)ccc4n3)C2)[C@@H]2CCCCN21.
What is the InChIKey of 7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is VUPMZTHXPRQPLH-JWWGGVBKSA-N. The full InChI is InChI=1S/C23H31ClN4O/c1-2-5-20-16-10-17(21-6-3-4-9-27(20)21)13-26(12-16)15-19-11-23(29)28-14-18(24)7-8-22(28)25-19/h7-8,11,14,16-17,20-21H,2-6,9-10,12-13,15H2,1H3/t16-,17+,20-,21-/m0/s1.
What are the key properties of 7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 414.98 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 164694636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).