(1S,9R)-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;hydrochloride

C20H20Cl2N4O2 — CID 71754957

IUPAC(1S,9R)-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;hydrochloride
SMILESCl.O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2cc(=O)n3cc(Cl)ccc3n2)C1
InChIInChI=1S/C20H19ClN4O2.ClH/c21-15-4-5-18-22-16(7-20(27)25(18)11-15)12-23-8-13-6-14(10-23)17-2-1-3-19(26)24(17)9-13;/h1-5,7,11,13-14H,6,8-10,12H2;1H/t13-,14+;/m1./s1
InChIKeyWLLJSXDVLIRAFZ-DFQHDRSWSA-N
MW419.31 g/mol
LogP2.55
Rot. Bonds2

About (1S,9R)-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;hydrochloride

(1S,9R)-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;hydrochloride (PubChem CID 71754957) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is (1S,9R)-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;hydrochloride.

Molecular Properties

Compound Name(1S,9R)-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;hydrochloride
PubChem CID71754957
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name(1S,9R)-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;hydrochloride
SMILESCl.O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2cc(=O)n3cc(Cl)ccc3n2)C1
InChIInChI=1S/C20H19ClN4O2.ClH/c21-15-4-5-18-22-16(7-20(27)25(18)11-15)12-23-8-13-6-14(10-23)17-2-1-3-19(26)24(17)9-13;/h1-5,7,11,13-14H,6,8-10,12H2;1H/t13-,14+;/m1./s1
InChIKeyWLLJSXDVLIRAFZ-DFQHDRSWSA-N
XLogP2.55
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,9R)-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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-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;hydrochloride?
The IUPAC name of (1S,9R)-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;hydrochloride (CID 71754957) is (1S,9R)-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;hydrochloride.
What is the SMILES notation for (1S,9R)-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;hydrochloride?
The canonical SMILES for (1S,9R)-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;hydrochloride is Cl.O=c1cccc2n1C[C@@H]1C[C@H]2CN(Cc2cc(=O)n3cc(Cl)ccc3n2)C1.
What is the InChIKey of (1S,9R)-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;hydrochloride?
The InChIKey is WLLJSXDVLIRAFZ-DFQHDRSWSA-N. The full InChI is InChI=1S/C20H19ClN4O2.ClH/c21-15-4-5-18-22-16(7-20(27)25(18)11-15)12-23-8-13-6-14(10-23)17-2-1-3-19(26)24(17)9-13;/h1-5,7,11,13-14H,6,8-10,12H2;1H/t13-,14+;/m1./s1.
What are the key properties of (1S,9R)-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;hydrochloride?
(1S,9R)-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;hydrochloride has a molecular weight of 419.31 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-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;hydrochloride is sourced from PubChem (CID 71754957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).