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

C20H25ClN4O — CID 155494434

IUPAC7-chloro-2-[[(1R,2S,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2C[C@@H]3C[C@H](C2)[C@@H]2CCCCN2C3)nc2ccc(Cl)cn12
InChIInChI=1S/C20H25ClN4O/c21-16-4-5-19-22-17(8-20(26)25(19)12-16)13-23-9-14-7-15(11-23)18-3-1-2-6-24(18)10-14/h4-5,8,12,14-15,18H,1-3,6-7,9-11,13H2/t14-,15+,18-/m0/s1
InChIKeySHSDVXVSLZUQHV-DAYGRLMNSA-N
MW372.90 g/mol
LogP2.65
Rot. Bonds2

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

7-chloro-2-[[(1R,2S,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 155494434) has the molecular formula C20H25ClN4O and a molecular weight of 372.90 g/mol. Its IUPAC name is 7-chloro-2-[[(1R,2S,9S)-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,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID155494434
Molecular FormulaC20H25ClN4O
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Name7-chloro-2-[[(1R,2S,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2C[C@@H]3C[C@H](C2)[C@@H]2CCCCN2C3)nc2ccc(Cl)cn12
InChIInChI=1S/C20H25ClN4O/c21-16-4-5-19-22-17(8-20(26)25(19)12-16)13-23-9-14-7-15(11-23)18-3-1-2-6-24(18)10-14/h4-5,8,12,14-15,18H,1-3,6-7,9-11,13H2/t14-,15+,18-/m0/s1
InChIKeySHSDVXVSLZUQHV-DAYGRLMNSA-N
XLogP2.65
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-[[(1R,2S,9S)-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,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
(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
N-[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-ylmethyl]-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide dihydrochloride
CID 168063476
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide;dihydrochloride
CID 171325028
(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,9S)-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,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 155494434) is 7-chloro-2-[[(1R,2S,9S)-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,9S)-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,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2C[C@@H]3C[C@H](C2)[C@@H]2CCCCN2C3)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-[[(1R,2S,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SHSDVXVSLZUQHV-DAYGRLMNSA-N. The full InChI is InChI=1S/C20H25ClN4O/c21-16-4-5-19-22-17(8-20(26)25(19)12-16)13-23-9-14-7-15(11-23)18-3-1-2-6-24(18)10-14/h4-5,8,12,14-15,18H,1-3,6-7,9-11,13H2/t14-,15+,18-/m0/s1.
What are the key properties of 7-chloro-2-[[(1R,2S,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[(1R,2S,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 372.90 g/mol, XLogP of 2.65, 2 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,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 155494434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).