(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate

C28H38N4O3 — CID 155523624

IUPAC(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate
SMILESCN1c2ccc(OC(=O)NCCCCCCN3CCOCC3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C28H38N4O3/c1-30-26-11-10-24(20-23(26)21-32-15-12-22-8-4-5-9-25(22)27(30)32)35-28(33)29-13-6-2-3-7-14-31-16-18-34-19-17-31/h4-5,8-11,20,27H,2-3,6-7,12-19,21H2,1H3,(H,29,33)
InChIKeyVTWLCCKOONFZLR-UHFFFAOYSA-N
MW478.64 g/mol
LogP4.17
Rot. Bonds8

About (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate

(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate (PubChem CID 155523624) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate.

Molecular Properties

Compound Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate
PubChem CID155523624
Molecular FormulaC28H38N4O3
Molecular Weight478.64 g/mol
Exact Mass478.29
IUPAC Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate
SMILESCN1c2ccc(OC(=O)NCCCCCCN3CCOCC3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C28H38N4O3/c1-30-26-11-10-24(20-23(26)21-32-15-12-22-8-4-5-9-25(22)27(30)32)35-28(33)29-13-6-2-3-7-14-31-16-18-34-19-17-31/h4-5,8-11,20,27H,2-3,6-7,12-19,21H2,1H3,(H,29,33)
InChIKeyVTWLCCKOONFZLR-UHFFFAOYSA-N
XLogP4.17
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-[6-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexyl]carbamate
CID 166633908
[1,3-dimethyl-2-(2-methylphenyl)-2,4-dihydroquinazolin-6-yl] N-heptylcarbamate
CID 127034170
(5-methyl-6,6a,7,8,9,11-hexahydropyrrolo[2,1-c][1,4]benzodiazepin-2-yl) N-heptylcarbamate
CID 177256153
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-(4-morpholin-4-ylbutyl)urea
CID 86939027
(4-nitrophenyl) N-(3-morpholin-4-ylpropyl)carbamate
CID 155782764
[3-[[methyl-[3-(9-oxoxanthen-3-yl)oxypropyl]amino]methyl]phenyl] N-(8-morpholin-4-yloctyl)carbamate
CID 11006704
1-methylsulfonyl-N-(4-morpholin-4-ylbutyl)-2,3-dihydroindole-5-carboxamide
CID 55742076
14-methyl-6,7,9,14a-tetrahydro-5H-quinazolino[2,3-a][2]benzazepine
CID 71460293
5-acetamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 42751472
(3S)-2-acetyl-N-(3-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95293253
tert-butyl N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 110456704
phenyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 60668667

Frequently Asked Questions

What is the IUPAC name of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate?
The IUPAC name of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate (CID 155523624) is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate.
What is the SMILES notation for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate?
The canonical SMILES for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate is CN1c2ccc(OC(=O)NCCCCCCN3CCOCC3)cc2CN2CCc3ccccc3C21.
What is the InChIKey of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate?
The InChIKey is VTWLCCKOONFZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-30-26-11-10-24(20-23(26)21-32-15-12-22-8-4-5-9-25(22)27(30)32)35-28(33)29-13-6-2-3-7-14-31-16-18-34-19-17-31/h4-5,8-11,20,27H,2-3,6-7,12-19,21H2,1H3,(H,29,33).
What are the key properties of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate?
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-morpholin-4-ylhexyl)carbamate has a molecular weight of 478.64 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-morpholin-4-ylhexyl)carbamate is sourced from PubChem (CID 155523624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).