3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide

C29H27N3O4 — CID 56599960

IUPAC3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cccc(O)c5cc4O)c3)cc2C1
InChIInChI=1S/C29H27N3O4/c1-32-11-10-19-8-9-23(13-22(19)17-32)31-28(35)21-6-2-4-18(12-21)16-30-29(36)25-14-20-5-3-7-26(33)24(20)15-27(25)34/h2-9,12-15,33-34H,10-11,16-17H2,1H3,(H,30,36)(H,31,35)
InChIKeyQRTRCKCYFYISJM-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.42
Rot. Bonds5

About 3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide

3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide (PubChem CID 56599960) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide
PubChem CID56599960
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide
SMILESCN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cccc(O)c5cc4O)c3)cc2C1
InChIInChI=1S/C29H27N3O4/c1-32-11-10-19-8-9-23(13-22(19)17-32)31-28(35)21-6-2-4-18(12-21)16-30-29(36)25-14-20-5-3-7-26(33)24(20)15-27(25)34/h2-9,12-15,33-34H,10-11,16-17H2,1H3,(H,30,36)(H,31,35)
InChIKeyQRTRCKCYFYISJM-UHFFFAOYSA-N
XLogP4.42
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide?
The IUPAC name of 3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide (CID 56599960) is 3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide.
What is the SMILES notation for 3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide?
The canonical SMILES for 3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide is CN1CCc2ccc(NC(=O)c3cccc(CNC(=O)c4cc5cccc(O)c5cc4O)c3)cc2C1.
What is the InChIKey of 3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide?
The InChIKey is QRTRCKCYFYISJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-32-11-10-19-8-9-23(13-22(19)17-32)31-28(35)21-6-2-4-18(12-21)16-30-29(36)25-14-20-5-3-7-26(33)24(20)15-27(25)34/h2-9,12-15,33-34H,10-11,16-17H2,1H3,(H,30,36)(H,31,35).
What are the key properties of 3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide?
3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 4.42, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-N-[[3-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamoyl]phenyl]methyl]naphthalene-2-carboxamide is sourced from PubChem (CID 56599960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).