3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid

C25H31N5O3S — CID 58107303

IUPAC3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid
SMILESCc1ccc2cccnc2c1N1CCCN(C(CC(=O)O)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C25H31N5O3S/c1-18-5-6-19-4-2-7-26-23(19)24(18)29-9-3-8-28(10-11-29)21(16-22(31)32)20-17-34-25(27-20)30-12-14-33-15-13-30/h2,4-7,17,21H,3,8-16H2,1H3,(H,31,32)
InChIKeyBIHPPPKRUCLGSF-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.56
Rot. Bonds6

About 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid

3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid (PubChem CID 58107303) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid
PubChem CID58107303
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid
SMILESCc1ccc2cccnc2c1N1CCCN(C(CC(=O)O)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C25H31N5O3S/c1-18-5-6-19-4-2-7-26-23(19)24(18)29-9-3-8-28(10-11-29)21(16-22(31)32)20-17-34-25(27-20)30-12-14-33-15-13-30/h2,4-7,17,21H,3,8-16H2,1H3,(H,31,32)
InChIKeyBIHPPPKRUCLGSF-UHFFFAOYSA-N
XLogP3.56
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid?
The IUPAC name of 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid (CID 58107303) is 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid.
What is the SMILES notation for 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid?
The canonical SMILES for 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid is Cc1ccc2cccnc2c1N1CCCN(C(CC(=O)O)c2csc(N3CCOCC3)n2)CC1.
What is the InChIKey of 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid?
The InChIKey is BIHPPPKRUCLGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-18-5-6-19-4-2-7-26-23(19)24(18)29-9-3-8-28(10-11-29)21(16-22(31)32)20-17-34-25(27-20)30-12-14-33-15-13-30/h2,4-7,17,21H,3,8-16H2,1H3,(H,31,32).
What are the key properties of 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid?
3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid has a molecular weight of 481.62 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)propanoic acid is sourced from PubChem (CID 58107303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).