2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride

C16H20Cl2N4O — CID 137091731

IUPAC2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CN2CCC3NCCC3C2)nc2ccc(Cl)cc12
InChIInChI=1S/C16H19ClN4O.ClH/c17-11-1-2-14-12(7-11)16(22)20-15(19-14)9-21-6-4-13-10(8-21)3-5-18-13;/h1-2,7,10,13,18H,3-6,8-9H2,(H,19,20,22);1H
InChIKeyJZIQGEXLOFSWGI-UHFFFAOYSA-N
MW355.27 g/mol
LogP2.18
Rot. Bonds2

About 2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride

2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride (PubChem CID 137091731) has the molecular formula C16H20Cl2N4O and a molecular weight of 355.27 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride.

Molecular Properties

Compound Name2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride
PubChem CID137091731
Molecular FormulaC16H20Cl2N4O
Molecular Weight355.27 g/mol
Exact Mass354.10
IUPAC Name2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride
SMILESCl.O=c1[nH]c(CN2CCC3NCCC3C2)nc2ccc(Cl)cc12
InChIInChI=1S/C16H19ClN4O.ClH/c17-11-1-2-14-12(7-11)16(22)20-15(19-14)9-21-6-4-13-10(8-21)3-5-18-13;/h1-2,7,10,13,18H,3-6,8-9H2,(H,19,20,22);1H
InChIKeyJZIQGEXLOFSWGI-UHFFFAOYSA-N
XLogP2.18
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride?
The IUPAC name of 2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride (CID 137091731) is 2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride.
What is the SMILES notation for 2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride?
The canonical SMILES for 2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride is Cl.O=c1[nH]c(CN2CCC3NCCC3C2)nc2ccc(Cl)cc12.
What is the InChIKey of 2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride?
The InChIKey is JZIQGEXLOFSWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O.ClH/c17-11-1-2-14-12(7-11)16(22)20-15(19-14)9-21-6-4-13-10(8-21)3-5-18-13;/h1-2,7,10,13,18H,3-6,8-9H2,(H,19,20,22);1H.
What are the key properties of 2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride?
2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride has a molecular weight of 355.27 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-ylmethyl)-6-chloro-3H-quinazolin-4-one;hydrochloride is sourced from PubChem (CID 137091731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).