3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

C32H31Cl2N5O2 — CID 66798549

IUPAC3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)Nc1ccc(Cl)cc1Cl)CC2)C1CCN(c2ccc3cnccc3c2)CC1
InChIInChI=1S/C32H31Cl2N5O2/c1-38(25-11-14-39(15-12-25)26-7-4-23-19-35-13-10-21(23)16-26)31(40)22-3-2-20-5-8-29(27(20)17-22)36-32(41)37-30-9-6-24(33)18-28(30)34/h2-4,6-7,9-10,13,16-19,25,29H,5,8,11-12,14-15H2,1H3,(H2,36,37,41)
InChIKeyGNPFVLFYVUPZDC-UHFFFAOYSA-N
MW588.54 g/mol
LogP7.09
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide

3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 66798549) has the molecular formula C32H31Cl2N5O2 and a molecular weight of 588.54 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID66798549
Molecular FormulaC32H31Cl2N5O2
Molecular Weight588.54 g/mol
Exact Mass587.19
IUPAC Name3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NC(=O)Nc1ccc(Cl)cc1Cl)CC2)C1CCN(c2ccc3cnccc3c2)CC1
InChIInChI=1S/C32H31Cl2N5O2/c1-38(25-11-14-39(15-12-25)26-7-4-23-19-35-13-10-21(23)16-26)31(40)22-3-2-20-5-8-29(27(20)17-22)36-32(41)37-30-9-6-24(33)18-28(30)34/h2-4,6-7,9-10,13,16-19,25,29H,5,8,11-12,14-15H2,1H3,(H2,36,37,41)
InChIKeyGNPFVLFYVUPZDC-UHFFFAOYSA-N
XLogP7.09
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.54
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of 3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide (CID 66798549) is 3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for 3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is CN(C(=O)c1ccc2c(c1)C(NC(=O)Nc1ccc(Cl)cc1Cl)CC2)C1CCN(c2ccc3cnccc3c2)CC1.
What is the InChIKey of 3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is GNPFVLFYVUPZDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N5O2/c1-38(25-11-14-39(15-12-25)26-7-4-23-19-35-13-10-21(23)16-26)31(40)22-3-2-20-5-8-29(27(20)17-22)36-32(41)37-30-9-6-24(33)18-28(30)34/h2-4,6-7,9-10,13,16-19,25,29H,5,8,11-12,14-15H2,1H3,(H2,36,37,41).
What are the key properties of 3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide?
3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 588.54 g/mol, XLogP of 7.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)carbamoylamino]-N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 66798549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).