[3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone

C32H32N6O3S — CID 166849577

IUPAC[3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ncc2c1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C32H32N6O3S/c39-31(37-15-9-24(10-16-37)38-14-6-11-34-38)22-17-23-20-33-29(41-21-30-35-27-7-2-3-8-28(27)42-30)19-25(23)26(18-22)32(40)36-12-4-1-5-13-36/h2-3,6-8,11,14,17-20,24H,1,4-5,9-10,12-13,15-16,21H2
InChIKeyORAXISWUHYRZFF-UHFFFAOYSA-N
MW580.71 g/mol
LogP5.72
Rot. Bonds6

About [3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone

[3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone (PubChem CID 166849577) has the molecular formula C32H32N6O3S and a molecular weight of 580.71 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone
PubChem CID166849577
Molecular FormulaC32H32N6O3S
Molecular Weight580.71 g/mol
Exact Mass580.23
IUPAC Name[3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone
SMILESO=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ncc2c1)N1CCC(n2cccn2)CC1
InChIInChI=1S/C32H32N6O3S/c39-31(37-15-9-24(10-16-37)38-14-6-11-34-38)22-17-23-20-33-29(41-21-30-35-27-7-2-3-8-28(27)42-30)19-25(23)26(18-22)32(40)36-12-4-1-5-13-36/h2-3,6-8,11,14,17-20,24H,1,4-5,9-10,12-13,15-16,21H2
InChIKeyORAXISWUHYRZFF-UHFFFAOYSA-N
XLogP5.72
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone (CID 166849577) is [3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone is O=C(c1cc(C(=O)N2CCCCC2)c2cc(OCc3nc4ccccc4s3)ncc2c1)N1CCC(n2cccn2)CC1.
What is the InChIKey of [3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone?
The InChIKey is ORAXISWUHYRZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O3S/c39-31(37-15-9-24(10-16-37)38-14-6-11-34-38)22-17-23-20-33-29(41-21-30-35-27-7-2-3-8-28(27)42-30)19-25(23)26(18-22)32(40)36-12-4-1-5-13-36/h2-3,6-8,11,14,17-20,24H,1,4-5,9-10,12-13,15-16,21H2.
What are the key properties of [3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone?
[3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone has a molecular weight of 580.71 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-ylmethoxy)-5-(piperidine-1-carbonyl)isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 166849577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).