(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate

C36H44N4O5 — CID 166631995

IUPAC(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNC(=O)Oc1ccc3c(c1)CN1CCc4ccccc4C1N3C)O2
InChIInChI=1S/C36H44N4O5/c1-22-23(2)32-28(24(3)31(22)41)14-16-36(4,45-32)34(42)37-17-8-9-18-38-35(43)44-27-12-13-30-26(20-27)21-40-19-15-25-10-6-7-11-29(25)33(40)39(30)5/h6-7,10-13,20,33,41H,8-9,14-19,21H2,1-5H3,(H,37,42)(H,38,43)
InChIKeyPOUJFNAGPSJFIW-UHFFFAOYSA-N
MW612.77 g/mol
LogP5.59
Rot. Bonds7

About (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate

(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate (PubChem CID 166631995) has the molecular formula C36H44N4O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate.

Molecular Properties

Compound Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate
PubChem CID166631995
Molecular FormulaC36H44N4O5
Molecular Weight612.77 g/mol
Exact Mass612.33
IUPAC Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate
SMILESCc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNC(=O)Oc1ccc3c(c1)CN1CCc4ccccc4C1N3C)O2
InChIInChI=1S/C36H44N4O5/c1-22-23(2)32-28(24(3)31(22)41)14-16-36(4,45-32)34(42)37-17-8-9-18-38-35(43)44-27-12-13-30-26(20-27)21-40-19-15-25-10-6-7-11-29(25)33(40)39(30)5/h6-7,10-13,20,33,41H,8-9,14-19,21H2,1-5H3,(H,37,42)(H,38,43)
InChIKeyPOUJFNAGPSJFIW-UHFFFAOYSA-N
XLogP5.59
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate?
The IUPAC name of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate (CID 166631995) is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate.
What is the SMILES notation for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate?
The canonical SMILES for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate is Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNC(=O)Oc1ccc3c(c1)CN1CCc4ccccc4C1N3C)O2.
What is the InChIKey of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate?
The InChIKey is POUJFNAGPSJFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N4O5/c1-22-23(2)32-28(24(3)31(22)41)14-16-36(4,45-32)34(42)37-17-8-9-18-38-35(43)44-27-12-13-30-26(20-27)21-40-19-15-25-10-6-7-11-29(25)33(40)39(30)5/h6-7,10-13,20,33,41H,8-9,14-19,21H2,1-5H3,(H,37,42)(H,38,43).
What are the key properties of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate?
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate has a molecular weight of 612.77 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carbonyl)amino]butyl]carbamate is sourced from PubChem (CID 166631995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).