3-[2-(4-hydroxy-4-methylpiperidin-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

C34H49N7O3S — CID 46203726

IUPAC3-[2-(4-hydroxy-4-methylpiperidin-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(C)(O)CC3)n2)CC1
InChIInChI=1S/C34H49N7O3S/c1-25-22-26-8-6-11-36-30(26)31(32(25)44-3)40-16-7-15-39(20-21-40)28(23-29(42)35-12-19-38-13-4-5-14-38)27-24-45-33(37-27)41-17-9-34(2,43)10-18-41/h6,8,11,22,24,28,43H,4-5,7,9-10,12-21,23H2,1-3H3,(H,35,42)
InChIKeyJVIMCPFFIHLEQF-UHFFFAOYSA-N
MW635.88 g/mol
LogP4.22
Rot. Bonds10

About 3-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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 46203726) has the molecular formula C34H49N7O3S and a molecular weight of 635.88 g/mol. Its IUPAC name is 3-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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 CID46203726
Molecular FormulaC34H49N7O3S
Molecular Weight635.88 g/mol
Exact Mass635.36
IUPAC Name3-[2-(4-hydroxy-4-methylpiperidin-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(C)(O)CC3)n2)CC1
InChIInChI=1S/C34H49N7O3S/c1-25-22-26-8-6-11-36-30(26)31(32(25)44-3)40-16-7-15-39(20-21-40)28(23-29(42)35-12-19-38-13-4-5-14-38)27-24-45-33(37-27)41-17-9-34(2,43)10-18-41/h6,8,11,22,24,28,43H,4-5,7,9-10,12-21,23H2,1-3H3,(H,35,42)
InChIKeyJVIMCPFFIHLEQF-UHFFFAOYSA-N
XLogP4.22
TPSA97.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.88
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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 46203726) is 3-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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(C)(O)CC3)n2)CC1.
What is the InChIKey of 3-[2-(4-hydroxy-4-methylpiperidin-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 JVIMCPFFIHLEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O3S/c1-25-22-26-8-6-11-36-30(26)31(32(25)44-3)40-16-7-15-39(20-21-40)28(23-29(42)35-12-19-38-13-4-5-14-38)27-24-45-33(37-27)41-17-9-34(2,43)10-18-41/h6,8,11,22,24,28,43H,4-5,7,9-10,12-21,23H2,1-3H3,(H,35,42).
What are the key properties of 3-[2-(4-hydroxy-4-methylpiperidin-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-hydroxy-4-methylpiperidin-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 635.88 g/mol, XLogP of 4.22, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-hydroxy-4-methylpiperidin-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 46203726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).