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

C29H40N4O2 — CID 155555484

IUPAC(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate
SMILESCN1c2ccc(OC(=O)NCCCCCCN3CCCCC3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C29H40N4O2/c1-31-27-14-13-25(21-24(27)22-33-20-15-23-11-5-6-12-26(23)28(31)33)35-29(34)30-16-7-2-3-8-17-32-18-9-4-10-19-32/h5-6,11-14,21,28H,2-4,7-10,15-20,22H2,1H3,(H,30,34)
InChIKeyGHSNUWWKAOQNSM-UHFFFAOYSA-N
MW476.67 g/mol
LogP5.33
Rot. Bonds8

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

(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate (PubChem CID 155555484) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate.

Molecular Properties

Compound Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate
PubChem CID155555484
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate
SMILESCN1c2ccc(OC(=O)NCCCCCCN3CCCCC3)cc2CN2CCc3ccccc3C21
InChIInChI=1S/C29H40N4O2/c1-31-27-14-13-25(21-24(27)22-33-20-15-23-11-5-6-12-26(23)28(31)33)35-29(34)30-16-7-2-3-8-17-32-18-9-4-10-19-32/h5-6,11-14,21,28H,2-4,7-10,15-20,22H2,1H3,(H,30,34)
InChIKeyGHSNUWWKAOQNSM-UHFFFAOYSA-N
XLogP5.33
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 55.33
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-(6-piperidin-1-ylhexyl)carbamate?
The IUPAC name of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate (CID 155555484) is (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate.
What is the SMILES notation for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate?
The canonical SMILES for (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate is CN1c2ccc(OC(=O)NCCCCCCN3CCCCC3)cc2CN2CCc3ccccc3C21.
What is the InChIKey of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate?
The InChIKey is GHSNUWWKAOQNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O2/c1-31-27-14-13-25(21-24(27)22-33-20-15-23-11-5-6-12-26(23)28(31)33)35-29(34)30-16-7-2-3-8-17-32-18-9-4-10-19-32/h5-6,11-14,21,28H,2-4,7-10,15-20,22H2,1H3,(H,30,34).
What are the key properties of (13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate?
(13-methyl-5,6,8,13a-tetrahydroisoquinolino[1,2-b]quinazolin-10-yl) N-(6-piperidin-1-ylhexyl)carbamate has a molecular weight of 476.67 g/mol, XLogP of 5.33, 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-piperidin-1-ylhexyl)carbamate is sourced from PubChem (CID 155555484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).