4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

C32H44N6O4 — CID 10303591

IUPAC4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1C
InChIInChI=1S/C32H44N6O4/c1-23(2)42-26-11-9-25(10-12-26)35-32(39)38-17-15-37(16-18-38)31-27-20-29(40-4)30(21-28(27)33-22-34-31)41-19-7-14-36-13-6-5-8-24(36)3/h9-12,20-24H,5-8,13-19H2,1-4H3,(H,35,39)
InChIKeyVCRKDNXOGDJUAN-UHFFFAOYSA-N
MW576.74 g/mol
LogP5.42
Rot. Bonds10

About 4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide

4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10303591) has the molecular formula C32H44N6O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is 4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID10303591
Molecular FormulaC32H44N6O4
Molecular Weight576.74 g/mol
Exact Mass576.34
IUPAC Name4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1C
InChIInChI=1S/C32H44N6O4/c1-23(2)42-26-11-9-25(10-12-26)35-32(39)38-17-15-37(16-18-38)31-27-20-29(40-4)30(21-28(27)33-22-34-31)41-19-7-14-36-13-6-5-8-24(36)3/h9-12,20-24H,5-8,13-19H2,1-4H3,(H,35,39)
InChIKeyVCRKDNXOGDJUAN-UHFFFAOYSA-N
XLogP5.42
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 10303591) is 4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1C.
What is the InChIKey of 4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is VCRKDNXOGDJUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O4/c1-23(2)42-26-11-9-25(10-12-26)35-32(39)38-17-15-37(16-18-38)31-27-20-29(40-4)30(21-28(27)33-22-34-31)41-19-7-14-36-13-6-5-8-24(36)3/h9-12,20-24H,5-8,13-19H2,1-4H3,(H,35,39).
What are the key properties of 4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 576.74 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-[3-(2-methylpiperidin-1-yl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10303591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).