1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one

C32H38ClN3O6 — CID 148891976

IUPAC1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one
SMILESCOc1cc2c(Oc3ccc(CC(=O)CC(C)C)c(Cl)c3)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C32H38ClN3O6/c1-21(2)13-23(37)14-22-6-7-24(15-26(22)33)42-31-25-16-28(39-3)29(17-27(25)34-20-35-31)41-12-4-5-30(38)36-10-8-32(9-11-36)18-40-19-32/h6-7,15-17,20-21H,4-5,8-14,18-19H2,1-3H3
InChIKeyPFCPTTROKIBRIU-UHFFFAOYSA-N
MW596.12 g/mol
LogP6.04
Rot. Bonds12

About 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one

1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one (PubChem CID 148891976) has the molecular formula C32H38ClN3O6 and a molecular weight of 596.12 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one
PubChem CID148891976
Molecular FormulaC32H38ClN3O6
Molecular Weight596.12 g/mol
Exact Mass595.24
IUPAC Name1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one
SMILESCOc1cc2c(Oc3ccc(CC(=O)CC(C)C)c(Cl)c3)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2
InChIInChI=1S/C32H38ClN3O6/c1-21(2)13-23(37)14-22-6-7-24(15-26(22)33)42-31-25-16-28(39-3)29(17-27(25)34-20-35-31)41-12-4-5-30(38)36-10-8-32(9-11-36)18-40-19-32/h6-7,15-17,20-21H,4-5,8-14,18-19H2,1-3H3
InChIKeyPFCPTTROKIBRIU-UHFFFAOYSA-N
XLogP6.04
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.12
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one with MolForge

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Related Compounds

Krn-633
CID 9549295
N-(3-methoxyphenyl)-2-[4-(6,7-dimethoxyquinazolin-4-yloxy)phenyl]acetamide
CID 57396557
4-(3-Chloro-phenoxy)-6,7-dimethoxy-quinazoline
CID 9948853
N-(4-chlorophenyl)-6-(6,7-dimethoxyquinazolin-4-yl)oxynaphthalene-1-carboxamide
CID 24824186
N-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-2-(3-methoxyphenyl)acetamide
CID 57401805
[4-(6,7-Dimethoxyquinazolin-4-yl)piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 139466422
[4-(6,7-Dimethoxyquinazolin-4-yl)piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 139466607
[4-(6,7-Dimethoxyquinazolin-4-yl)piperidin-1-yl]-(4-ethoxyphenyl)methanone
CID 139466624
1-(3-Chlorophenyl)-3-(4-((6,7-dimethoxyquinazolin-4-yl)oxy)phenyl)pyridin-2(1H)-one (35a)
CID 118987439
N-[[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]methyl]-3-methoxybenzamide
CID 57401804
2-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-N-(3-methoxyphenyl)acetamide
CID 57403518
(4-Tert-butylphenyl)-[4-(6,7-dimethoxyquinazolin-4-yl)piperidin-1-yl]methanone
CID 155563350

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one?
The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one (CID 148891976) is 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one.
What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one?
The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one is COc1cc2c(Oc3ccc(CC(=O)CC(C)C)c(Cl)c3)ncnc2cc1OCCCC(=O)N1CCC2(CC1)COC2.
What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one?
The InChIKey is PFCPTTROKIBRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN3O6/c1-21(2)13-23(37)14-22-6-7-24(15-26(22)33)42-31-25-16-28(39-3)29(17-27(25)34-20-35-31)41-12-4-5-30(38)36-10-8-32(9-11-36)18-40-19-32/h6-7,15-17,20-21H,4-5,8-14,18-19H2,1-3H3.
What are the key properties of 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one?
1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one has a molecular weight of 596.12 g/mol, XLogP of 6.04, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[6-methoxy-7-[4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)-4-oxobutoxy]quinazolin-4-yl]oxyphenyl]-4-methylpentan-2-one is sourced from PubChem (CID 148891976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).