2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C33H33N3O4S — CID 167797449

IUPAC2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCc1ccc(C(=O)N2CCCCC2)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C33H33N3O4S/c37-32(34-22-24-12-14-26(15-13-24)33(38)35-18-6-1-7-19-35)31-21-28-10-4-5-11-29(28)23-36(31)41(39,40)30-17-16-25-8-2-3-9-27(25)20-30/h2-5,8-17,20,31H,1,6-7,18-19,21-23H2,(H,34,37)
InChIKeyDTKKQFHIRVULFU-UHFFFAOYSA-N
MW567.71 g/mol
LogP4.90
Rot. Bonds6

About 2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167797449) has the molecular formula C33H33N3O4S and a molecular weight of 567.71 g/mol. Its IUPAC name is 2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID167797449
Molecular FormulaC33H33N3O4S
Molecular Weight567.71 g/mol
Exact Mass567.22
IUPAC Name2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCc1ccc(C(=O)N2CCCCC2)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1
InChIInChI=1S/C33H33N3O4S/c37-32(34-22-24-12-14-26(15-13-24)33(38)35-18-6-1-7-19-35)31-21-28-10-4-5-11-29(28)23-36(31)41(39,40)30-17-16-25-8-2-3-9-27(25)20-30/h2-5,8-17,20,31H,1,6-7,18-19,21-23H2,(H,34,37)
InChIKeyDTKKQFHIRVULFU-UHFFFAOYSA-N
XLogP4.90
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-N-(2-hydroxyethyl)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 98001570
N-[[4-(piperidine-1-carbonyl)phenyl]methyl]naphthalene-2-sulfonamide
CID 8573229
1-(benzenesulfonyl)-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 46581681
(2S)-N-benzyl-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxamide
CID 7421735
N-[3-(4-cyanophenyl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 67570715
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
(3R)-2-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075326
(3R)-N-[(4-bromophenyl)methyl]-2-(4-fluorophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 40816785
(3S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2431660
(2R)-1-naphthalen-2-ylsulfonyl-N-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 990825
(3R)-2-(4-methylphenyl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 92715872

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167797449) is 2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1ccc2ccccc2c1.
What is the InChIKey of 2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DTKKQFHIRVULFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O4S/c37-32(34-22-24-12-14-26(15-13-24)33(38)35-18-6-1-7-19-35)31-21-28-10-4-5-11-29(28)23-36(31)41(39,40)30-17-16-25-8-2-3-9-27(25)20-30/h2-5,8-17,20,31H,1,6-7,18-19,21-23H2,(H,34,37).
What are the key properties of 2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 567.71 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-ylsulfonyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167797449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).