4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid

C32H35ClN4O3S — CID 166066155

IUPAC4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(-c4c(Cl)cccc4CN(C)C)cs3)c2cc1C1=CCC(C(=O)O)CC1
InChIInChI=1S/C32H35ClN4O3S/c1-18(29-13-23(17-41-29)30-22(16-37(3)4)7-6-8-26(30)33)34-31-25-14-24(20-9-11-21(12-10-20)32(38)39)28(40-5)15-27(25)35-19(2)36-31/h6-9,13-15,17-18,21H,10-12,16H2,1-5H3,(H,38,39)(H,34,35,36)/t18-,21?/m1/s1
InChIKeyQXLKKQMLFADFSW-ITUIMRKVSA-N
MW591.18 g/mol
LogP7.83
Rot. Bonds9

About 4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid

4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166066155) has the molecular formula C32H35ClN4O3S and a molecular weight of 591.18 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID166066155
Molecular FormulaC32H35ClN4O3S
Molecular Weight591.18 g/mol
Exact Mass590.21
IUPAC Name4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(-c4c(Cl)cccc4CN(C)C)cs3)c2cc1C1=CCC(C(=O)O)CC1
InChIInChI=1S/C32H35ClN4O3S/c1-18(29-13-23(17-41-29)30-22(16-37(3)4)7-6-8-26(30)33)34-31-25-14-24(20-9-11-21(12-10-20)32(38)39)28(40-5)15-27(25)35-19(2)36-31/h6-9,13-15,17-18,21H,10-12,16H2,1-5H3,(H,38,39)(H,34,35,36)/t18-,21?/m1/s1
InChIKeyQXLKKQMLFADFSW-ITUIMRKVSA-N
XLogP7.83
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.18
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid (CID 166066155) is 4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid is COc1cc2nc(C)nc(N[C@H](C)c3cc(-c4c(Cl)cccc4CN(C)C)cs3)c2cc1C1=CCC(C(=O)O)CC1.
What is the InChIKey of 4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QXLKKQMLFADFSW-ITUIMRKVSA-N. The full InChI is InChI=1S/C32H35ClN4O3S/c1-18(29-13-23(17-41-29)30-22(16-37(3)4)7-6-8-26(30)33)34-31-25-14-24(20-9-11-21(12-10-20)32(38)39)28(40-5)15-27(25)35-19(2)36-31/h6-9,13-15,17-18,21H,10-12,16H2,1-5H3,(H,38,39)(H,34,35,36)/t18-,21?/m1/s1.
What are the key properties of 4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid?
4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 591.18 g/mol, XLogP of 7.83, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1R)-1-[4-[2-chloro-6-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166066155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).