(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate

C35H44N4O2 — CID 155532485

IUPAC(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate
SMILESCN1c2ccc(OC(=O)NCCCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C35H44N4O2/c1-37-33-17-16-31(24-30(33)26-39-23-19-28-13-8-9-15-32(28)34(37)39)41-35(40)36-20-10-4-2-3-5-11-21-38-22-18-27-12-6-7-14-29(27)25-38/h6-9,12-17,24,34H,2-5,10-11,18-23,25-26H2,1H3,(H,36,40)
InChIKeyGFZWJMNHQLZSGU-UHFFFAOYSA-N
MW552.76 g/mol
LogP6.68
Rot. Bonds10

About (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate

(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate (PubChem CID 155532485) has the molecular formula C35H44N4O2 and a molecular weight of 552.76 g/mol. Its IUPAC name is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate.

Molecular Properties

Compound Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate
PubChem CID155532485
Molecular FormulaC35H44N4O2
Molecular Weight552.76 g/mol
Exact Mass552.35
IUPAC Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate
SMILESCN1c2ccc(OC(=O)NCCCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C35H44N4O2/c1-37-33-17-16-31(24-30(33)26-39-23-19-28-13-8-9-15-32(28)34(37)39)41-35(40)36-20-10-4-2-3-5-11-21-38-22-18-27-12-6-7-14-29(27)25-38/h6-9,12-17,24,34H,2-5,10-11,18-23,25-26H2,1H3,(H,36,40)
InChIKeyGFZWJMNHQLZSGU-UHFFFAOYSA-N
XLogP6.68
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.76
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate?
The IUPAC name of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate (CID 155532485) is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate.
What is the SMILES notation for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate?
The canonical SMILES for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate is CN1c2ccc(OC(=O)NCCCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21.
What is the InChIKey of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate?
The InChIKey is GFZWJMNHQLZSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N4O2/c1-37-33-17-16-31(24-30(33)26-39-23-19-28-13-8-9-15-32(28)34(37)39)41-35(40)36-20-10-4-2-3-5-11-21-38-22-18-27-12-6-7-14-29(27)25-38/h6-9,12-17,24,34H,2-5,10-11,18-23,25-26H2,1H3,(H,36,40).
What are the key properties of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate?
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate has a molecular weight of 552.76 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[8-(3,4-dihydro-1H-isoquinolin-2-yl)octyl]carbamate is sourced from PubChem (CID 155532485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).