N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C28H34N4O3S — CID 139889286

IUPACN-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCC1CCN(CCNS(=O)(=O)c2cccc3ccccc23)CC1)C1Cc2ccccc2CN1
InChIInChI=1S/C28H34N4O3S/c33-28(26-18-23-7-1-2-8-24(23)20-29-26)30-19-21-12-15-32(16-13-21)17-14-31-36(34,35)27-11-5-9-22-6-3-4-10-25(22)27/h1-11,21,26,29,31H,12-20H2,(H,30,33)
InChIKeySMJIFSXCCNZIPM-UHFFFAOYSA-N
MW506.67 g/mol
LogP2.66
Rot. Bonds8

About N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 139889286) has the molecular formula C28H34N4O3S and a molecular weight of 506.67 g/mol. Its IUPAC name is N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID139889286
Molecular FormulaC28H34N4O3S
Molecular Weight506.67 g/mol
Exact Mass506.24
IUPAC NameN-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(NCC1CCN(CCNS(=O)(=O)c2cccc3ccccc23)CC1)C1Cc2ccccc2CN1
InChIInChI=1S/C28H34N4O3S/c33-28(26-18-23-7-1-2-8-24(23)20-29-26)30-19-21-12-15-32(16-13-21)17-14-31-36(34,35)27-11-5-9-22-6-3-4-10-25(22)27/h1-11,21,26,29,31H,12-20H2,(H,30,33)
InChIKeySMJIFSXCCNZIPM-UHFFFAOYSA-N
XLogP2.66
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.67
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[2-[4-[(1-adamantylmethylamino)methyl]piperidin-1-yl]ethyl]naphthalene-1-sulfonamide
CID 139889293
(3S)-N-[(1-methylpiperidin-3-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896407
N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 139889317
N-(thian-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 115733933
N-[2-(1-methylpiperidin-4-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 119865913
N-[(1-methylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 119860698
(3S)-N-[2-(methanesulfonamido)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896151
N-(2-cyclopropylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119039078
N-[[4-(cyclohexylcarbamoyl)cyclohexyl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 44667822
N-[(1-methylpiperidin-4-yl)methyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 76923243
(3S)-N-[3-(cyclopropylmethoxy)propyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896132
N-[2-(cyclopropylmethoxy)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119307301

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 139889286) is N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(NCC1CCN(CCNS(=O)(=O)c2cccc3ccccc23)CC1)C1Cc2ccccc2CN1.
What is the InChIKey of N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is SMJIFSXCCNZIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3S/c33-28(26-18-23-7-1-2-8-24(23)20-29-26)30-19-21-12-15-32(16-13-21)17-14-31-36(34,35)27-11-5-9-22-6-3-4-10-25(22)27/h1-11,21,26,29,31H,12-20H2,(H,30,33).
What are the key properties of N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 506.67 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(naphthalen-1-ylsulfonylamino)ethyl]piperidin-4-yl]methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 139889286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).