3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C32H45N7O3S — CID 46204057

IUPAC3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2csc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C32H45N7O3S/c1-42-28-8-7-24-6-4-11-34-30(24)31(28)38-16-5-15-37(20-21-38)27(22-29(41)33-12-19-36-13-2-3-14-36)26-23-43-32(35-26)39-17-9-25(40)10-18-39/h4,6-8,11,23,25,27,40H,2-3,5,9-10,12-22H2,1H3,(H,33,41)
InChIKeyRJJOOYVQMYJIEM-UHFFFAOYSA-N
MW607.83 g/mol
LogP3.52
Rot. Bonds10

About 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 46204057) has the molecular formula C32H45N7O3S and a molecular weight of 607.83 g/mol. Its IUPAC name is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID46204057
Molecular FormulaC32H45N7O3S
Molecular Weight607.83 g/mol
Exact Mass607.33
IUPAC Name3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2csc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C32H45N7O3S/c1-42-28-8-7-24-6-4-11-34-30(24)31(28)38-16-5-15-37(20-21-38)27(22-29(41)33-12-19-36-13-2-3-14-36)26-23-43-32(35-26)39-17-9-25(40)10-18-39/h4,6-8,11,23,25,27,40H,2-3,5,9-10,12-22H2,1H3,(H,33,41)
InChIKeyRJJOOYVQMYJIEM-UHFFFAOYSA-N
XLogP3.52
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.83
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 46204057) is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is COc1ccc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2csc(N3CCC(O)CC3)n2)CC1.
What is the InChIKey of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is RJJOOYVQMYJIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7O3S/c1-42-28-8-7-24-6-4-11-34-30(24)31(28)38-16-5-15-37(20-21-38)27(22-29(41)33-12-19-36-13-2-3-14-36)26-23-43-32(35-26)39-17-9-25(40)10-18-39/h4,6-8,11,23,25,27,40H,2-3,5,9-10,12-22H2,1H3,(H,33,41).
What are the key properties of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 607.83 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 46204057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).