3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

C32H45N7O3S — CID 46203727

IUPAC3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C32H45N7O3S/c1-24-21-25-7-5-8-34-29(25)30(31(24)41-2)38-13-6-12-37(15-16-38)27(22-28(40)33-9-14-36-10-3-4-11-36)26-23-43-32(35-26)39-17-19-42-20-18-39/h5,7-8,21,23,27H,3-4,6,9-20,22H2,1-2H3,(H,33,40)
InChIKeyDWGPCBRRJQSNPY-UHFFFAOYSA-N
MW607.83 g/mol
LogP3.70
Rot. Bonds10

About 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 46203727) has the molecular formula C32H45N7O3S and a molecular weight of 607.83 g/mol. Its IUPAC name is 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID46203727
Molecular FormulaC32H45N7O3S
Molecular Weight607.83 g/mol
Exact Mass607.33
IUPAC Name3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C32H45N7O3S/c1-24-21-25-7-5-8-34-29(25)30(31(24)41-2)38-13-6-12-37(15-16-38)27(22-28(40)33-9-14-36-10-3-4-11-36)26-23-43-32(35-26)39-17-19-42-20-18-39/h5,7-8,21,23,27H,3-4,6,9-20,22H2,1-2H3,(H,33,40)
InChIKeyDWGPCBRRJQSNPY-UHFFFAOYSA-N
XLogP3.70
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.83
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 46203727) is 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2csc(N3CCOCC3)n2)CC1.
What is the InChIKey of 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is DWGPCBRRJQSNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O3S/c1-24-21-25-7-5-8-34-29(25)30(31(24)41-2)38-13-6-12-37(15-16-38)27(22-28(40)33-9-14-36-10-3-4-11-36)26-23-43-32(35-26)39-17-19-42-20-18-39/h5,7-8,21,23,27H,3-4,6,9-20,22H2,1-2H3,(H,33,40).
What are the key properties of 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 607.83 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 46203727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).