1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

C27H27N7O3 — CID 118058648

IUPAC1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESCn1cnc(-c2ccc3nc(Cn4c(=O)n(C5CC5)c5ccncc54)nc(OCC4CCOC4)c3c2)c1
InChIInChI=1S/C27H27N7O3/c1-32-12-22(29-16-32)18-2-5-21-20(10-18)26(37-15-17-7-9-36-14-17)31-25(30-21)13-33-24-11-28-8-6-23(24)34(27(33)35)19-3-4-19/h2,5-6,8,10-12,16-17,19H,3-4,7,9,13-15H2,1H3
InChIKeyXTAAVDMHRLGIOO-UHFFFAOYSA-N
MW497.56 g/mol
LogP3.34
Rot. Bonds7

About 1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one

1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (PubChem CID 118058648) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.

Molecular Properties

Compound Name1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
PubChem CID118058648
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
SMILESCn1cnc(-c2ccc3nc(Cn4c(=O)n(C5CC5)c5ccncc54)nc(OCC4CCOC4)c3c2)c1
InChIInChI=1S/C27H27N7O3/c1-32-12-22(29-16-32)18-2-5-21-20(10-18)26(37-15-17-7-9-36-14-17)31-25(30-21)13-33-24-11-28-8-6-23(24)34(27(33)35)19-3-4-19/h2,5-6,8,10-12,16-17,19H,3-4,7,9,13-15H2,1H3
InChIKeyXTAAVDMHRLGIOO-UHFFFAOYSA-N
XLogP3.34
TPSA101.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The IUPAC name of 1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one (CID 118058648) is 1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one.
What is the SMILES notation for 1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The canonical SMILES for 1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is Cn1cnc(-c2ccc3nc(Cn4c(=O)n(C5CC5)c5ccncc54)nc(OCC4CCOC4)c3c2)c1.
What is the InChIKey of 1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
The InChIKey is XTAAVDMHRLGIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-32-12-22(29-16-32)18-2-5-21-20(10-18)26(37-15-17-7-9-36-14-17)31-25(30-21)13-33-24-11-28-8-6-23(24)34(27(33)35)19-3-4-19/h2,5-6,8,10-12,16-17,19H,3-4,7,9,13-15H2,1H3.
What are the key properties of 1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one?
1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one has a molecular weight of 497.56 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[6-(1-methylimidazol-4-yl)-4-(oxolan-3-ylmethoxy)quinazolin-2-yl]methyl]imidazo[4,5-c]pyridin-2-one is sourced from PubChem (CID 118058648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).