4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid

C29H29N5O5 — CID 140638563

IUPAC4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(=O)O)cc(CN5CCOCC5)cc34)c2)cc1
InChIInChI=1S/C29H29N5O5/c1-38-23-7-5-21(6-8-23)28(35)33-22-4-2-3-19(13-22)16-30-27-24-14-20(17-34-9-11-39-12-10-34)15-25(29(36)37)26(24)31-18-32-27/h2-8,13-15,18H,9-12,16-17H2,1H3,(H,33,35)(H,36,37)(H,30,31,32)
InChIKeyLJYWJPNQYULVMI-UHFFFAOYSA-N
MW527.58 g/mol
LogP4.03
Rot. Bonds9

About 4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid

4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid (PubChem CID 140638563) has the molecular formula C29H29N5O5 and a molecular weight of 527.58 g/mol. Its IUPAC name is 4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid
PubChem CID140638563
Molecular FormulaC29H29N5O5
Molecular Weight527.58 g/mol
Exact Mass527.22
IUPAC Name4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid
SMILESCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(=O)O)cc(CN5CCOCC5)cc34)c2)cc1
InChIInChI=1S/C29H29N5O5/c1-38-23-7-5-21(6-8-23)28(35)33-22-4-2-3-19(13-22)16-30-27-24-14-20(17-34-9-11-39-12-10-34)15-25(29(36)37)26(24)31-18-32-27/h2-8,13-15,18H,9-12,16-17H2,1H3,(H,33,35)(H,36,37)(H,30,31,32)
InChIKeyLJYWJPNQYULVMI-UHFFFAOYSA-N
XLogP4.03
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid?
The IUPAC name of 4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid (CID 140638563) is 4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid is COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(=O)O)cc(CN5CCOCC5)cc34)c2)cc1.
What is the InChIKey of 4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid?
The InChIKey is LJYWJPNQYULVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O5/c1-38-23-7-5-21(6-8-23)28(35)33-22-4-2-3-19(13-22)16-30-27-24-14-20(17-34-9-11-39-12-10-34)15-25(29(36)37)26(24)31-18-32-27/h2-8,13-15,18H,9-12,16-17H2,1H3,(H,33,35)(H,36,37)(H,30,31,32).
What are the key properties of 4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid?
4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid has a molecular weight of 527.58 g/mol, XLogP of 4.03, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]-6-(morpholin-4-ylmethyl)quinazoline-8-carboxylic acid is sourced from PubChem (CID 140638563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).