2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone

C32H36ClN5O5 — CID 147937271

IUPAC2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone
SMILESCOc1cc2c(Oc3ccc(CC(=O)c4cc(C)nn4C)c(Cl)c3)ncnc2cc1OCCCN1CCC2(CC1)COC2
InChIInChI=1S/C32H36ClN5O5/c1-21-13-27(37(2)36-21)28(39)14-22-5-6-23(15-25(22)33)43-31-24-16-29(40-3)30(17-26(24)34-20-35-31)42-12-4-9-38-10-7-32(8-11-38)18-41-19-32/h5-6,13,15-17,20H,4,7-12,14,18-19H2,1-3H3
InChIKeyILAQBJUNVREXGI-UHFFFAOYSA-N
MW606.12 g/mol
LogP5.43
Rot. Bonds11

About 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone

2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone (PubChem CID 147937271) has the molecular formula C32H36ClN5O5 and a molecular weight of 606.12 g/mol. Its IUPAC name is 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone
PubChem CID147937271
Molecular FormulaC32H36ClN5O5
Molecular Weight606.12 g/mol
Exact Mass605.24
IUPAC Name2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone
SMILESCOc1cc2c(Oc3ccc(CC(=O)c4cc(C)nn4C)c(Cl)c3)ncnc2cc1OCCCN1CCC2(CC1)COC2
InChIInChI=1S/C32H36ClN5O5/c1-21-13-27(37(2)36-21)28(39)14-22-5-6-23(15-25(22)33)43-31-24-16-29(40-3)30(17-26(24)34-20-35-31)42-12-4-9-38-10-7-32(8-11-38)18-41-19-32/h5-6,13,15-17,20H,4,7-12,14,18-19H2,1-3H3
InChIKeyILAQBJUNVREXGI-UHFFFAOYSA-N
XLogP5.43
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.12
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone?
The IUPAC name of 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone (CID 147937271) is 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone is COc1cc2c(Oc3ccc(CC(=O)c4cc(C)nn4C)c(Cl)c3)ncnc2cc1OCCCN1CCC2(CC1)COC2.
What is the InChIKey of 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone?
The InChIKey is ILAQBJUNVREXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN5O5/c1-21-13-27(37(2)36-21)28(39)14-22-5-6-23(15-25(22)33)43-31-24-16-29(40-3)30(17-26(24)34-20-35-31)42-12-4-9-38-10-7-32(8-11-38)18-41-19-32/h5-6,13,15-17,20H,4,7-12,14,18-19H2,1-3H3.
What are the key properties of 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone?
2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone has a molecular weight of 606.12 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[6-methoxy-7-[3-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propoxy]quinazolin-4-yl]oxyphenyl]-1-(2,5-dimethylpyrazol-3-yl)ethanone is sourced from PubChem (CID 147937271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).