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

C37H48N4O2 — CID 155514904

IUPAC(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate
SMILESCN1c2ccc(OC(=O)NCCCCCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C37H48N4O2/c1-39-35-19-18-33(26-32(35)28-41-25-21-30-15-10-11-17-34(30)36(39)41)43-37(42)38-22-12-6-4-2-3-5-7-13-23-40-24-20-29-14-8-9-16-31(29)27-40/h8-11,14-19,26,36H,2-7,12-13,20-25,27-28H2,1H3,(H,38,42)
InChIKeyUPSLFJVDTFDESY-UHFFFAOYSA-N
MW580.82 g/mol
LogP7.46
Rot. Bonds12

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

(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate (PubChem CID 155514904) has the molecular formula C37H48N4O2 and a molecular weight of 580.82 g/mol. Its IUPAC name is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate.

Molecular Properties

Compound Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate
PubChem CID155514904
Molecular FormulaC37H48N4O2
Molecular Weight580.82 g/mol
Exact Mass580.38
IUPAC Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate
SMILESCN1c2ccc(OC(=O)NCCCCCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C37H48N4O2/c1-39-35-19-18-33(26-32(35)28-41-25-21-30-15-10-11-17-34(30)36(39)41)43-37(42)38-22-12-6-4-2-3-5-7-13-23-40-24-20-29-14-8-9-16-31(29)27-40/h8-11,14-19,26,36H,2-7,12-13,20-25,27-28H2,1H3,(H,38,42)
InChIKeyUPSLFJVDTFDESY-UHFFFAOYSA-N
XLogP7.46
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.82
LogP ≤ 57.46
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-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]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-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate?
The IUPAC name of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate (CID 155514904) is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate.
What is the SMILES notation for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate?
The canonical SMILES for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate is CN1c2ccc(OC(=O)NCCCCCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21.
What is the InChIKey of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate?
The InChIKey is UPSLFJVDTFDESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O2/c1-39-35-19-18-33(26-32(35)28-41-25-21-30-15-10-11-17-34(30)36(39)41)43-37(42)38-22-12-6-4-2-3-5-7-13-23-40-24-20-29-14-8-9-16-31(29)27-40/h8-11,14-19,26,36H,2-7,12-13,20-25,27-28H2,1H3,(H,38,42).
What are the key properties of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate?
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate has a molecular weight of 580.82 g/mol, XLogP of 7.46, 12 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-[10-(3,4-dihydro-1H-isoquinolin-2-yl)decyl]carbamate is sourced from PubChem (CID 155514904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).