N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide

C27H35N3O4S — CID 58859277

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1cccc3c(N(C)C)cccc13)CC2
InChIInChI=1S/C27H35N3O4S/c1-29(2)24-11-7-10-23-22(24)9-8-12-27(23)35(31,32)28-14-5-6-15-30-16-13-20-17-25(33-3)26(34-4)18-21(20)19-30/h7-12,17-18,28H,5-6,13-16,19H2,1-4H3
InChIKeyHIKUXLGEMJIEQT-UHFFFAOYSA-N
MW497.66 g/mol
LogP4.04
Rot. Bonds10

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide (PubChem CID 58859277) has the molecular formula C27H35N3O4S and a molecular weight of 497.66 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide
PubChem CID58859277
Molecular FormulaC27H35N3O4S
Molecular Weight497.66 g/mol
Exact Mass497.23
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide
SMILESCOc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1cccc3c(N(C)C)cccc13)CC2
InChIInChI=1S/C27H35N3O4S/c1-29(2)24-11-7-10-23-22(24)9-8-12-27(23)35(31,32)28-14-5-6-15-30-16-13-20-17-25(33-3)26(34-4)18-21(20)19-30/h7-12,17-18,28H,5-6,13-16,19H2,1-4H3
InChIKeyHIKUXLGEMJIEQT-UHFFFAOYSA-N
XLogP4.04
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.66
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide (CID 58859277) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide is COc1cc2c(cc1OC)CN(CCCCNS(=O)(=O)c1cccc3c(N(C)C)cccc13)CC2.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
The InChIKey is HIKUXLGEMJIEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4S/c1-29(2)24-11-7-10-23-22(24)9-8-12-27(23)35(31,32)28-14-5-6-15-30-16-13-20-17-25(33-3)26(34-4)18-21(20)19-30/h7-12,17-18,28H,5-6,13-16,19H2,1-4H3.
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide has a molecular weight of 497.66 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-5-(dimethylamino)naphthalene-1-sulfonamide is sourced from PubChem (CID 58859277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).