1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one

C30H41N5O3S — CID 70823542

IUPAC1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCC(O)CC2)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C30H41N5O3S/c1-20(2)30-32-24(19-39-30)25(18-26(37)34-13-8-23(36)9-14-34)33-11-6-12-35(16-15-33)28-27-22(7-5-10-31-27)17-21(3)29(28)38-4/h5,7,10,17,19-20,23,25,36H,6,8-9,11-16,18H2,1-4H3
InChIKeySSALMEMVWLKVED-UHFFFAOYSA-N
MW551.76 g/mol
LogP4.76
Rot. Bonds7

About 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one

1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one (PubChem CID 70823542) has the molecular formula C30H41N5O3S and a molecular weight of 551.76 g/mol. Its IUPAC name is 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one
PubChem CID70823542
Molecular FormulaC30H41N5O3S
Molecular Weight551.76 g/mol
Exact Mass551.29
IUPAC Name1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one
SMILESCOc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCC(O)CC2)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C30H41N5O3S/c1-20(2)30-32-24(19-39-30)25(18-26(37)34-13-8-23(36)9-14-34)33-11-6-12-35(16-15-33)28-27-22(7-5-10-31-27)17-21(3)29(28)38-4/h5,7,10,17,19-20,23,25,36H,6,8-9,11-16,18H2,1-4H3
InChIKeySSALMEMVWLKVED-UHFFFAOYSA-N
XLogP4.76
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.76
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one (CID 70823542) is 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one is COc1c(C)cc2cccnc2c1N1CCCN(C(CC(=O)N2CCC(O)CC2)c2csc(C(C)C)n2)CC1.
What is the InChIKey of 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one?
The InChIKey is SSALMEMVWLKVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3S/c1-20(2)30-32-24(19-39-30)25(18-26(37)34-13-8-23(36)9-14-34)33-11-6-12-35(16-15-33)28-27-22(7-5-10-31-27)17-21(3)29(28)38-4/h5,7,10,17,19-20,23,25,36H,6,8-9,11-16,18H2,1-4H3.
What are the key properties of 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one?
1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one has a molecular weight of 551.76 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxypiperidin-1-yl)-3-[4-(7-methoxy-6-methylquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 70823542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).