N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide

C29H29N3O4 — CID 42751239

IUPACN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H29N3O4/c33-28(21-8-11-26-27(16-21)36-19-35-26)30-23-9-10-25(24(17-23)29(34)31-13-4-1-5-14-31)32-15-12-20-6-2-3-7-22(20)18-32/h2-3,6-11,16-17H,1,4-5,12-15,18-19H2,(H,30,33)
InChIKeyQHMIOKQBSBFLRN-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.86
Rot. Bonds4

About N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42751239) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID42751239
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC NameN-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C29H29N3O4/c33-28(21-8-11-26-27(16-21)36-19-35-26)30-23-9-10-25(24(17-23)29(34)31-13-4-1-5-14-31)32-15-12-20-6-2-3-7-22(20)18-32/h2-3,6-11,16-17H,1,4-5,12-15,18-19H2,(H,30,33)
InChIKeyQHMIOKQBSBFLRN-UHFFFAOYSA-N
XLogP4.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-4-fluorobenzamide
CID 1063885
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-4-methylbenzamide
CID 1054098
3-bromo-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1054111
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-phenylurea
CID 1064216
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea
CID 1054125
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 42762428
N-[4-(dimethylamino)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 3951252
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]butanamide
CID 42751226
4-[4-(1,3-benzodioxole-5-carbonylamino)-2-(morpholine-4-carbonyl)phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42678791
1-(3-chloro-4-methylphenyl)-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]urea
CID 1064229
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-3-(2,6-dimethylphenyl)urea
CID 1064221
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 3538442

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 42751239) is N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)N2CCCCC2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QHMIOKQBSBFLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c33-28(21-8-11-26-27(16-21)36-19-35-26)30-23-9-10-25(24(17-23)29(34)31-13-4-1-5-14-31)32-15-12-20-6-2-3-7-22(20)18-32/h2-3,6-11,16-17H,1,4-5,12-15,18-19H2,(H,30,33).
What are the key properties of N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 483.57 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(piperidine-1-carbonyl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42751239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).