N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide

C32H39N3O4S — CID 142801517

IUPACN-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide
SMILESCCOc1cc2c(cc1OCC)C1CN(C)CCC1N=C2c1ccc(NS(=O)(=O)C2=CC=C(CC)C=CC2)cc1
InChIInChI=1S/C32H39N3O4S/c1-5-22-9-8-10-25(16-11-22)40(36,37)34-24-14-12-23(13-15-24)32-27-20-31(39-7-3)30(38-6-2)19-26(27)28-21-35(4)18-17-29(28)33-32/h8-9,11-16,19-20,28-29,34H,5-7,10,17-18,21H2,1-4H3
InChIKeyPTNYKBIAGKHEJC-UHFFFAOYSA-N
MW561.75 g/mol
LogP6.04
Rot. Bonds9

About N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide

N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide (PubChem CID 142801517) has the molecular formula C32H39N3O4S and a molecular weight of 561.75 g/mol. Its IUPAC name is N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide.

Molecular Properties

Compound NameN-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide
PubChem CID142801517
Molecular FormulaC32H39N3O4S
Molecular Weight561.75 g/mol
Exact Mass561.27
IUPAC NameN-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide
SMILESCCOc1cc2c(cc1OCC)C1CN(C)CCC1N=C2c1ccc(NS(=O)(=O)C2=CC=C(CC)C=CC2)cc1
InChIInChI=1S/C32H39N3O4S/c1-5-22-9-8-10-25(16-11-22)40(36,37)34-24-14-12-23(13-15-24)32-27-20-31(39-7-3)30(38-6-2)19-26(27)28-21-35(4)18-17-29(28)33-32/h8-9,11-16,19-20,28-29,34H,5-7,10,17-18,21H2,1-4H3
InChIKeyPTNYKBIAGKHEJC-UHFFFAOYSA-N
XLogP6.04
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.75
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide?
The IUPAC name of N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide (CID 142801517) is N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide.
What is the SMILES notation for N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide?
The canonical SMILES for N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide is CCOc1cc2c(cc1OCC)C1CN(C)CCC1N=C2c1ccc(NS(=O)(=O)C2=CC=C(CC)C=CC2)cc1.
What is the InChIKey of N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide?
The InChIKey is PTNYKBIAGKHEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O4S/c1-5-22-9-8-10-25(16-11-22)40(36,37)34-24-14-12-23(13-15-24)32-27-20-31(39-7-3)30(38-6-2)19-26(27)28-21-35(4)18-17-29(28)33-32/h8-9,11-16,19-20,28-29,34H,5-7,10,17-18,21H2,1-4H3.
What are the key properties of N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide?
N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide has a molecular weight of 561.75 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8,9-diethoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]-4-ethylcyclohepta-1,3,5-triene-1-sulfonamide is sourced from PubChem (CID 142801517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).