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

C33H40N4O2 — CID 155549426

IUPAC(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate
SMILESCN1c2ccc(OC(=O)NCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C33H40N4O2/c1-35-31-15-14-29(22-28(31)24-37-21-17-26-11-6-7-13-30(26)32(35)37)39-33(38)34-18-8-2-3-9-19-36-20-16-25-10-4-5-12-27(25)23-36/h4-7,10-15,22,32H,2-3,8-9,16-21,23-24H2,1H3,(H,34,38)
InChIKeySDPLMMYTUWIQAU-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.90
Rot. Bonds8

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

(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate (PubChem CID 155549426) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate.

Molecular Properties

Compound Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate
PubChem CID155549426
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate
SMILESCN1c2ccc(OC(=O)NCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C33H40N4O2/c1-35-31-15-14-29(22-28(31)24-37-21-17-26-11-6-7-13-30(26)32(35)37)39-33(38)34-18-8-2-3-9-19-36-20-16-25-10-4-5-12-27(25)23-36/h4-7,10-15,22,32H,2-3,8-9,16-21,23-24H2,1H3,(H,34,38)
InChIKeySDPLMMYTUWIQAU-UHFFFAOYSA-N
XLogP5.90
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.90
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-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]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-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate?
The IUPAC name of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate (CID 155549426) is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate.
What is the SMILES notation for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate?
The canonical SMILES for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate is CN1c2ccc(OC(=O)NCCCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21.
What is the InChIKey of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate?
The InChIKey is SDPLMMYTUWIQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O2/c1-35-31-15-14-29(22-28(31)24-37-21-17-26-11-6-7-13-30(26)32(35)37)39-33(38)34-18-8-2-3-9-19-36-20-16-25-10-4-5-12-27(25)23-36/h4-7,10-15,22,32H,2-3,8-9,16-21,23-24H2,1H3,(H,34,38).
What are the key properties of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate?
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate has a molecular weight of 524.71 g/mol, XLogP of 5.90, 8 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-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]carbamate is sourced from PubChem (CID 155549426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).