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

C30H41N5O6S — CID 10167597

IUPAC4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CC(C)C
InChIInChI=1S/C30H41N5O6S/c1-21(2)19-42(37,38)16-6-15-40-28-18-26-25(17-27(28)39-5)29(32-20-31-26)34-11-13-35(14-12-34)30(36)33-23-7-9-24(10-8-23)41-22(3)4/h7-10,17-18,20-22H,6,11-16,19H2,1-5H3,(H,33,36)
InChIKeyKYKHCOJWGFWADS-UHFFFAOYSA-N
MW599.75 g/mol
LogP4.62
Rot. Bonds12

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

4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (PubChem CID 10167597) has the molecular formula C30H41N5O6S and a molecular weight of 599.75 g/mol. Its IUPAC name is 4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
PubChem CID10167597
Molecular FormulaC30H41N5O6S
Molecular Weight599.75 g/mol
Exact Mass599.28
IUPAC Name4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
SMILESCOc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CC(C)C
InChIInChI=1S/C30H41N5O6S/c1-21(2)19-42(37,38)16-6-15-40-28-18-26-25(17-27(28)39-5)29(32-20-31-26)34-11-13-35(14-12-34)30(36)33-23-7-9-24(10-8-23)41-22(3)4/h7-10,17-18,20-22H,6,11-16,19H2,1-5H3,(H,33,36)
InChIKeyKYKHCOJWGFWADS-UHFFFAOYSA-N
XLogP4.62
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.75
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide (CID 10167597) is 4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCS(=O)(=O)CC(C)C.
What is the InChIKey of 4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
The InChIKey is KYKHCOJWGFWADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O6S/c1-21(2)19-42(37,38)16-6-15-40-28-18-26-25(17-27(28)39-5)29(32-20-31-26)34-11-13-35(14-12-34)30(36)33-23-7-9-24(10-8-23)41-22(3)4/h7-10,17-18,20-22H,6,11-16,19H2,1-5H3,(H,33,36).
What are the key properties of 4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide?
4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide has a molecular weight of 599.75 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-7-[3-(2-methylpropylsulfonyl)propoxy]quinazolin-4-yl]-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 10167597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).