7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C21H27ClN4O — CID 72887611

IUPAC7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)nc2ccc(Cl)cn12
InChIInChI=1S/C21H27ClN4O/c22-17-5-7-20-23-18(8-21(27)26(20)12-17)13-24-9-16-4-6-19(14-24)25(11-16)10-15-2-1-3-15/h5,7-8,12,15-16,19H,1-4,6,9-11,13-14H2/t16-,19+/m0/s1
InChIKeyRFTMXOYNPXOBLD-QFBILLFUSA-N
MW386.93 g/mol
LogP3.04
Rot. Bonds4

About 7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 72887611) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is 7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID72887611
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC Name7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)nc2ccc(Cl)cn12
InChIInChI=1S/C21H27ClN4O/c22-17-5-7-20-23-18(8-21(27)26(20)12-17)13-24-9-16-4-6-19(14-24)25(11-16)10-15-2-1-3-15/h5,7-8,12,15-16,19H,1-4,6,9-11,13-14H2/t16-,19+/m0/s1
InChIKeyRFTMXOYNPXOBLD-QFBILLFUSA-N
XLogP3.04
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 72887611) is 7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2C[C@@H]3CC[C@H](C2)N(CC2CCC2)C3)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RFTMXOYNPXOBLD-QFBILLFUSA-N. The full InChI is InChI=1S/C21H27ClN4O/c22-17-5-7-20-23-18(8-21(27)26(20)12-17)13-24-9-16-4-6-19(14-24)25(11-16)10-15-2-1-3-15/h5,7-8,12,15-16,19H,1-4,6,9-11,13-14H2/t16-,19+/m0/s1.
What are the key properties of 7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 386.93 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[[(1S,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 72887611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).