N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide

C33H36N4O4S — CID 4969362

IUPACN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIInChI=1S/C33H36N4O4S/c1-41-31-16-15-25(42(39,40)37-18-9-2-3-10-19-37)21-30(31)35-33(38)32-26-13-7-8-14-28(26)34-29-17-20-36(23-27(29)32)22-24-11-5-4-6-12-24/h4-8,11-16,21H,2-3,9-10,17-20,22-23H2,1H3,(H,35,38)
InChIKeyWNAGXAOLJVWSGP-UHFFFAOYSA-N
MW584.74 g/mol
LogP5.62
Rot. Bonds7

About N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide

N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide (PubChem CID 4969362) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
PubChem CID4969362
Molecular FormulaC33H36N4O4S
Molecular Weight584.74 g/mol
Exact Mass584.25
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2
InChIInChI=1S/C33H36N4O4S/c1-41-31-16-15-25(42(39,40)37-18-9-2-3-10-19-37)21-30(31)35-33(38)32-26-13-7-8-14-28(26)34-29-17-20-36(23-27(29)32)22-24-11-5-4-6-12-24/h4-8,11-16,21H,2-3,9-10,17-20,22-23H2,1H3,(H,35,38)
InChIKeyWNAGXAOLJVWSGP-UHFFFAOYSA-N
XLogP5.62
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.74
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide (CID 4969362) is N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1c2c(nc3ccccc13)CCN(Cc1ccccc1)C2.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
The InChIKey is WNAGXAOLJVWSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-41-31-16-15-25(42(39,40)37-18-9-2-3-10-19-37)21-30(31)35-33(38)32-26-13-7-8-14-28(26)34-29-17-20-36(23-27(29)32)22-24-11-5-4-6-12-24/h4-8,11-16,21H,2-3,9-10,17-20,22-23H2,1H3,(H,35,38).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide?
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide has a molecular weight of 584.74 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-benzyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide is sourced from PubChem (CID 4969362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).