3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one

C29H38N6O2S — CID 58107325

IUPAC3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCC2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C29H38N6O2S/c1-22-7-8-23-6-4-9-30-27(23)28(22)34-13-5-12-32(14-15-34)25(20-26(36)33-10-2-3-11-33)24-21-38-29(31-24)35-16-18-37-19-17-35/h4,6-9,21,25H,2-3,5,10-20H2,1H3
InChIKeyCJOWMALNWCBPJQ-UHFFFAOYSA-N
MW534.73 g/mol
LogP4.10
Rot. Bonds6

About 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one

3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 58107325) has the molecular formula C29H38N6O2S and a molecular weight of 534.73 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)-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one
PubChem CID58107325
Molecular FormulaC29H38N6O2S
Molecular Weight534.73 g/mol
Exact Mass534.28
IUPAC Name3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one
SMILESCc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCC2)c2csc(N3CCOCC3)n2)CC1
InChIInChI=1S/C29H38N6O2S/c1-22-7-8-23-6-4-9-30-27(23)28(22)34-13-5-12-32(14-15-34)25(20-26(36)33-10-2-3-11-33)24-21-38-29(31-24)35-16-18-37-19-17-35/h4,6-9,21,25H,2-3,5,10-20H2,1H3
InChIKeyCJOWMALNWCBPJQ-UHFFFAOYSA-N
XLogP4.10
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one with MolForge

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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)-1-pyrrolidin-1-ylpropan-1-one?
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)-1-pyrrolidin-1-ylpropan-1-one (CID 58107325) is 3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one.
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)-1-pyrrolidin-1-ylpropan-1-one?
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)-1-pyrrolidin-1-ylpropan-1-one is Cc1ccc2cccnc2c1N1CCCN(C(CC(=O)N2CCCC2)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)-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is CJOWMALNWCBPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2S/c1-22-7-8-23-6-4-9-30-27(23)28(22)34-13-5-12-32(14-15-34)25(20-26(36)33-10-2-3-11-33)24-21-38-29(31-24)35-16-18-37-19-17-35/h4,6-9,21,25H,2-3,5,10-20H2,1H3.
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)-1-pyrrolidin-1-ylpropan-1-one?
3-[4-(7-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-morpholin-4-yl-1,3-thiazol-4-yl)-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 534.73 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 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)-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 58107325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).