(13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

C29H29N3O2 — CID 92655797

IUPAC(13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESO=C([C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H29N3O2/c33-28-25-13-7-6-12-24(25)26(27-23-11-5-4-10-22(23)14-15-32(27)28)29(34)31-18-16-30(17-19-31)20-21-8-2-1-3-9-21/h1-13,26-27H,14-20H2/t26-,27-/m1/s1
InChIKeyDDKQLHHRZLNOCH-KAYWLYCHSA-N
MW451.57 g/mol
LogP3.87
Rot. Bonds3

About (13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one

(13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (PubChem CID 92655797) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.

Molecular Properties

Compound Name(13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
PubChem CID92655797
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name(13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
SMILESO=C([C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H29N3O2/c33-28-25-13-7-6-12-24(25)26(27-23-11-5-4-10-22(23)14-15-32(27)28)29(34)31-18-16-30(17-19-31)20-21-8-2-1-3-9-21/h1-13,26-27H,14-20H2/t26-,27-/m1/s1
InChIKeyDDKQLHHRZLNOCH-KAYWLYCHSA-N
XLogP3.87
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(13R,13aR)-13-(4-benzylpiperazine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 92656116
(13R,13aS)-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxylic acid
CID 51659728
4-(4-benzylpiperazine-1-carbonyl)-2-methyl-3-(1-methylindol-3-yl)-3,4-dihydroisoquinolin-1-one
CID 71168944
(3S,4R)-4-(4-benzylpiperazine-1-carbonyl)-2-(2-methoxyethyl)-3-phenyl-3,4-dihydroisoquinolin-1-one
CID 93020463
(3R,4R)-4-(4-benzylpiperazine-1-carbonyl)-2,3-bis(4-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 98177821
ethyl 4-[(13R,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperazine-1-carboxylate
CID 92656371
13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15999344
(3R,4S)-4-(4-benzylpiperazine-1-carbonyl)-2-cyclopentyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92686643
13-(4-benzylpiperidine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 20853122
(13R,13aR)-13-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2,3-diethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 94850439
4-(4-benzylpiperazine-1-carbonyl)-2-cyclopropyl-3-(3-methoxyphenyl)-3,4-dihydroisoquinolin-1-one
CID 46113365
8-oxo-N-propan-2-yl-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 3312380

Frequently Asked Questions

What is the IUPAC name of (13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The IUPAC name of (13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one (CID 92655797) is (13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one.
What is the SMILES notation for (13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The canonical SMILES for (13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is O=C([C@@H]1c2ccccc2C(=O)N2CCc3ccccc3[C@H]12)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
The InChIKey is DDKQLHHRZLNOCH-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H29N3O2/c33-28-25-13-7-6-12-24(25)26(27-23-11-5-4-10-22(23)14-15-32(27)28)29(34)31-18-16-30(17-19-31)20-21-8-2-1-3-9-21/h1-13,26-27H,14-20H2/t26-,27-/m1/s1.
What are the key properties of (13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one?
(13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one has a molecular weight of 451.57 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (13R,13aS)-13-(4-benzylpiperazine-1-carbonyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one is sourced from PubChem (CID 92655797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).