2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione

C29H29N5O2 — CID 69178712

IUPAC2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C29H29N5O2/c35-28-21-11-1-2-12-22(21)29(36)34(28)18-6-5-17-33(19-26-31-23-13-3-4-14-24(23)32-26)25-15-7-9-20-10-8-16-30-27(20)25/h1-4,8,10-14,16,25H,5-7,9,15,17-19H2,(H,31,32)
InChIKeyCWDABDQZCRPEJT-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.91
Rot. Bonds8

About 2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione

2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione (PubChem CID 69178712) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione
PubChem CID69178712
Molecular FormulaC29H29N5O2
Molecular Weight479.58 g/mol
Exact Mass479.23
IUPAC Name2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C29H29N5O2/c35-28-21-11-1-2-12-22(21)29(36)34(28)18-6-5-17-33(19-26-31-23-13-3-4-14-24(23)32-26)25-15-7-9-20-10-8-16-30-27(20)25/h1-4,8,10-14,16,25H,5-7,9,15,17-19H2,(H,31,32)
InChIKeyCWDABDQZCRPEJT-UHFFFAOYSA-N
XLogP4.91
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane
CID 159522387
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;trihydrochloride
CID 138756132
3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propylurea
CID 59694175
N'-(1H-benzimidazol-2-ylmethyl)-N-(pyrimidin-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane
CID 157089610
N-(1H-benzimidazol-2-ylmethyl)-N-[3-(1H-pyrrol-2-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 161376740
N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 20747305
N-(1H-benzimidazol-2-ylmethyl)-N-[3-(2,3-dihydro-1H-imidazol-4-yl)propyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 126714291
N'-[(5-deuterio-1H-benzimidazol-2-yl)methyl]-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]butane-1,4-diamine
CID 162702137
N-[3-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]propyl]pyrazine-2-carboxamide
CID 59694122
methyl 4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butanimidate;hydrochloride
CID 141259205
(Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
CID 59694180
N-(1H-benzimidazol-2-ylmethyl)-N-(3-fluoropentyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 167559113

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione (CID 69178712) is 2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of 2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione?
The InChIKey is CWDABDQZCRPEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c35-28-21-11-1-2-12-22(21)29(36)34(28)18-6-5-17-33(19-26-31-23-13-3-4-14-24(23)32-26)25-15-7-9-20-10-8-16-30-27(20)25/h1-4,8,10-14,16,25H,5-7,9,15,17-19H2,(H,31,32).
What are the key properties of 2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione?
2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione has a molecular weight of 479.58 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]butyl]isoindole-1,3-dione is sourced from PubChem (CID 69178712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).