1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol

C30H43N5O2S — CID 70893830

IUPAC1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CCN2CCC(C)(O)CC2)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C30H43N5O2S/c1-22(2)29-32-24(21-38-29)25(10-16-33-17-11-30(3,36)12-18-33)34-14-6-15-35(20-19-34)28-26(37-4)9-8-23-7-5-13-31-27(23)28/h5,7-9,13,21-22,25,36H,6,10-12,14-20H2,1-4H3
InChIKeyGWVXXHKOXJEZJD-UHFFFAOYSA-N
MW537.77 g/mol
LogP5.31
Rot. Bonds8

About 1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol

1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol (PubChem CID 70893830) has the molecular formula C30H43N5O2S and a molecular weight of 537.77 g/mol. Its IUPAC name is 1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol
PubChem CID70893830
Molecular FormulaC30H43N5O2S
Molecular Weight537.77 g/mol
Exact Mass537.31
IUPAC Name1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol
SMILESCOc1ccc2cccnc2c1N1CCCN(C(CCN2CCC(C)(O)CC2)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C30H43N5O2S/c1-22(2)29-32-24(21-38-29)25(10-16-33-17-11-30(3,36)12-18-33)34-14-6-15-35(20-19-34)28-26(37-4)9-8-23-7-5-13-31-27(23)28/h5,7-9,13,21-22,25,36H,6,10-12,14-20H2,1-4H3
InChIKeyGWVXXHKOXJEZJD-UHFFFAOYSA-N
XLogP5.31
TPSA64.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.77
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol?
The IUPAC name of 1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol (CID 70893830) is 1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for 1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol?
The canonical SMILES for 1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol is COc1ccc2cccnc2c1N1CCCN(C(CCN2CCC(C)(O)CC2)c2csc(C(C)C)n2)CC1.
What is the InChIKey of 1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol?
The InChIKey is GWVXXHKOXJEZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O2S/c1-22(2)29-32-24(21-38-29)25(10-16-33-17-11-30(3,36)12-18-33)34-14-6-15-35(20-19-34)28-26(37-4)9-8-23-7-5-13-31-27(23)28/h5,7-9,13,21-22,25,36H,6,10-12,14-20H2,1-4H3.
What are the key properties of 1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol?
1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol has a molecular weight of 537.77 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(7-methoxyquinolin-8-yl)-1,4-diazepan-1-yl]-3-(2-propan-2-yl-1,3-thiazol-4-yl)propyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 70893830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).