2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one

C27H26ClN5O2 — CID 11641649

IUPAC2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1[nH]c2nc(NC3C4COCC3CN(Cc3ccccc3)C4)ncc2cc1-c1ccccc1Cl
InChIInChI=1S/C27H26ClN5O2/c28-23-9-5-4-8-21(23)22-10-18-11-29-27(32-25(18)31-26(22)34)30-24-19-13-33(14-20(24)16-35-15-19)12-17-6-2-1-3-7-17/h1-11,19-20,24H,12-16H2,(H2,29,30,31,32,34)
InChIKeyCOTWKEWXXXJDAE-UHFFFAOYSA-N
MW487.99 g/mol
LogP4.20
Rot. Bonds5

About 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one

2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 11641649) has the molecular formula C27H26ClN5O2 and a molecular weight of 487.99 g/mol. Its IUPAC name is 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID11641649
Molecular FormulaC27H26ClN5O2
Molecular Weight487.99 g/mol
Exact Mass487.18
IUPAC Name2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1[nH]c2nc(NC3C4COCC3CN(Cc3ccccc3)C4)ncc2cc1-c1ccccc1Cl
InChIInChI=1S/C27H26ClN5O2/c28-23-9-5-4-8-21(23)22-10-18-11-29-27(32-25(18)31-26(22)34)30-24-19-13-33(14-20(24)16-35-15-19)12-17-6-2-1-3-7-17/h1-11,19-20,24H,12-16H2,(H2,29,30,31,32,34)
InChIKeyCOTWKEWXXXJDAE-UHFFFAOYSA-N
XLogP4.20
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.99
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one (CID 11641649) is 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one is O=c1[nH]c2nc(NC3C4COCC3CN(Cc3ccccc3)C4)ncc2cc1-c1ccccc1Cl.
What is the InChIKey of 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is COTWKEWXXXJDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O2/c28-23-9-5-4-8-21(23)22-10-18-11-29-27(32-25(18)31-26(22)34)30-24-19-13-33(14-20(24)16-35-15-19)12-17-6-2-1-3-7-17/h1-11,19-20,24H,12-16H2,(H2,29,30,31,32,34).
What are the key properties of 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one?
2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 487.99 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-benzyl-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl)amino]-6-(2-chlorophenyl)-8H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 11641649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).