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

C31H36N4O2 — CID 155525503

IUPAC(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
SMILESCN1c2ccc(OC(=O)NCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C31H36N4O2/c1-33-29-13-12-27(20-26(29)22-35-19-15-24-9-4-5-11-28(24)30(33)35)37-31(36)32-16-6-7-17-34-18-14-23-8-2-3-10-25(23)21-34/h2-5,8-13,20,30H,6-7,14-19,21-22H2,1H3,(H,32,36)
InChIKeyRFYZVVPCRZWWHF-UHFFFAOYSA-N
MW496.66 g/mol
LogP5.12
Rot. Bonds6

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

(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate (PubChem CID 155525503) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate.

Molecular Properties

Compound Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
PubChem CID155525503
Molecular FormulaC31H36N4O2
Molecular Weight496.66 g/mol
Exact Mass496.28
IUPAC Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
SMILESCN1c2ccc(OC(=O)NCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C31H36N4O2/c1-33-29-13-12-27(20-26(29)22-35-19-15-24-9-4-5-11-28(24)30(33)35)37-31(36)32-16-6-7-17-34-18-14-23-8-2-3-10-25(23)21-34/h2-5,8-13,20,30H,6-7,14-19,21-22H2,1H3,(H,32,36)
InChIKeyRFYZVVPCRZWWHF-UHFFFAOYSA-N
XLogP5.12
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.66
LogP ≤ 55.12
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'}

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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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The IUPAC name of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate (CID 155525503) is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate.
What is the SMILES notation for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The canonical SMILES for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate is CN1c2ccc(OC(=O)NCCCCN3CCc4ccccc4C3)cc2CN2CCc3ccccc3C21.
What is the InChIKey of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
The InChIKey is RFYZVVPCRZWWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-33-29-13-12-27(20-26(29)22-35-19-15-24-9-4-5-11-28(24)30(33)35)37-31(36)32-16-6-7-17-34-18-14-23-8-2-3-10-25(23)21-34/h2-5,8-13,20,30H,6-7,14-19,21-22H2,1H3,(H,32,36).
What are the key properties of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate?
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate has a molecular weight of 496.66 g/mol, XLogP of 5.12, 6 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-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate is sourced from PubChem (CID 155525503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).