3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide

C30H29ClN4O2S — CID 66798316

IUPAC3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
SMILESO=C(NCC1CCN(c2ccc3cnccc3c2)CC1)c1ccc2c(c1)C(NC(=O)c1sccc1Cl)CC2
InChIInChI=1S/C30H29ClN4O2S/c31-26-10-14-38-28(26)30(37)34-27-6-4-20-1-2-22(16-25(20)27)29(36)33-17-19-8-12-35(13-9-19)24-5-3-23-18-32-11-7-21(23)15-24/h1-3,5,7,10-11,14-16,18-19,27H,4,6,8-9,12-13,17H2,(H,33,36)(H,34,37)
InChIKeyAJBDCEPWPCPBSD-UHFFFAOYSA-N
MW545.11 g/mol
LogP6.01
Rot. Bonds6

About 3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide

3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide (PubChem CID 66798316) has the molecular formula C30H29ClN4O2S and a molecular weight of 545.11 g/mol. Its IUPAC name is 3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
PubChem CID66798316
Molecular FormulaC30H29ClN4O2S
Molecular Weight545.11 g/mol
Exact Mass544.17
IUPAC Name3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide
SMILESO=C(NCC1CCN(c2ccc3cnccc3c2)CC1)c1ccc2c(c1)C(NC(=O)c1sccc1Cl)CC2
InChIInChI=1S/C30H29ClN4O2S/c31-26-10-14-38-28(26)30(37)34-27-6-4-20-1-2-22(16-25(20)27)29(36)33-17-19-8-12-35(13-9-19)24-5-3-23-18-32-11-7-21(23)15-24/h1-3,5,7,10-11,14-16,18-19,27H,4,6,8-9,12-13,17H2,(H,33,36)(H,34,37)
InChIKeyAJBDCEPWPCPBSD-UHFFFAOYSA-N
XLogP6.01
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.11
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide (CID 66798316) is 3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide is O=C(NCC1CCN(c2ccc3cnccc3c2)CC1)c1ccc2c(c1)C(NC(=O)c1sccc1Cl)CC2.
What is the InChIKey of 3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
The InChIKey is AJBDCEPWPCPBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2S/c31-26-10-14-38-28(26)30(37)34-27-6-4-20-1-2-22(16-25(20)27)29(36)33-17-19-8-12-35(13-9-19)24-5-3-23-18-32-11-7-21(23)15-24/h1-3,5,7,10-11,14-16,18-19,27H,4,6,8-9,12-13,17H2,(H,33,36)(H,34,37).
What are the key properties of 3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide?
3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide has a molecular weight of 545.11 g/mol, XLogP of 6.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[6-[(1-isoquinolin-6-ylpiperidin-4-yl)methylcarbamoyl]-2,3-dihydro-1H-inden-1-yl]thiophene-2-carboxamide is sourced from PubChem (CID 66798316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).