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

C33H47N7O3S — CID 46203725

IUPAC3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2csc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C33H47N7O3S/c1-24-21-25-7-5-10-35-30(25)31(32(24)43-2)39-15-6-14-38(19-20-39)28(22-29(42)34-11-18-37-12-3-4-13-37)27-23-44-33(36-27)40-16-8-26(41)9-17-40/h5,7,10,21,23,26,28,41H,3-4,6,8-9,11-20,22H2,1-2H3,(H,34,42)
InChIKeyTZPMHFFZANOMJG-UHFFFAOYSA-N
MW621.85 g/mol
LogP3.82
Rot. Bonds10

About 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-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-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 46203725) has the molecular formula C33H47N7O3S and a molecular weight of 621.85 g/mol. Its IUPAC name is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-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-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID46203725
Molecular FormulaC33H47N7O3S
Molecular Weight621.85 g/mol
Exact Mass621.35
IUPAC Name3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)NCCN2CCCC2)c2csc(N3CCC(O)CC3)n2)CC1
InChIInChI=1S/C33H47N7O3S/c1-24-21-25-7-5-10-35-30(25)31(32(24)43-2)39-15-6-14-38(19-20-39)28(22-29(42)34-11-18-37-12-3-4-13-37)27-23-44-33(36-27)40-16-8-26(41)9-17-40/h5,7,10,21,23,26,28,41H,3-4,6,8-9,11-20,22H2,1-2H3,(H,34,42)
InChIKeyTZPMHFFZANOMJG-UHFFFAOYSA-N
XLogP3.82
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.85
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-methoxy-6-methylquinolin-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-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 46203725) is 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-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-methoxy-6-methylquinolin-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-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is COc1c(C)cc2cccnc2c1N1CCCN(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-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is TZPMHFFZANOMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O3S/c1-24-21-25-7-5-10-35-30(25)31(32(24)43-2)39-15-6-14-38(19-20-39)28(22-29(42)34-11-18-37-12-3-4-13-37)27-23-44-33(36-27)40-16-8-26(41)9-17-40/h5,7,10,21,23,26,28,41H,3-4,6,8-9,11-20,22H2,1-2H3,(H,34,42).
What are the key properties of 3-[2-(4-hydroxypiperidin-1-yl)-1,3-thiazol-4-yl]-3-[4-(7-methoxy-6-methylquinolin-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-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 621.85 g/mol, XLogP of 3.82, 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-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 46203725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).