2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol

C28H41N7O — CID 91338811

IUPAC2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol
SMILESCCCN(CCC)CCCCn1cc2cc(CN(Cc3ncc[nH]3)Cc3nccn3C)ccc2c1O
InChIInChI=1S/C28H41N7O/c1-4-13-33(14-5-2)15-6-7-16-35-20-24-18-23(8-9-25(24)28(35)36)19-34(21-26-29-10-11-30-26)22-27-31-12-17-32(27)3/h8-12,17-18,20,36H,4-7,13-16,19,21-22H2,1-3H3,(H,29,30)
InChIKeyPMFNOZQEEFHCKQ-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.91
Rot. Bonds15

About 2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol

2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol (PubChem CID 91338811) has the molecular formula C28H41N7O and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol.

Molecular Properties

Compound Name2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol
PubChem CID91338811
Molecular FormulaC28H41N7O
Molecular Weight491.68 g/mol
Exact Mass491.34
IUPAC Name2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol
SMILESCCCN(CCC)CCCCn1cc2cc(CN(Cc3ncc[nH]3)Cc3nccn3C)ccc2c1O
InChIInChI=1S/C28H41N7O/c1-4-13-33(14-5-2)15-6-7-16-35-20-24-18-23(8-9-25(24)28(35)36)19-34(21-26-29-10-11-30-26)22-27-31-12-17-32(27)3/h8-12,17-18,20,36H,4-7,13-16,19,21-22H2,1-3H3,(H,29,30)
InChIKeyPMFNOZQEEFHCKQ-UHFFFAOYSA-N
XLogP4.91
TPSA78.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]quinolin-2-yl]-N,N-dipropylpropan-1-amine
CID 58801903
N,N'-diamino-2-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]ethanimidamide
CID 143099731
1-[4-(dipropylamino)butyl]-3-[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]-1,3-dimethylurea
CID 11635015
4-[6-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N,N-dipropylbutan-1-amine
CID 10368369
N-[[4-[[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-methylamino]methyl]phenyl]methyl]-N-propylpropan-1-amine
CID 11950442
butyl 3-[4-(dipropylamino)butyl-[[4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]propanoate
CID 11534460
4-[7-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]-3,4-dihydro-2H-chromen-3-yl]-N,N-dipropylbutan-1-amine
CID 58801926
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzamide
CID 11950262
benzyl 2-[4-(dipropylamino)butyl-[[2-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl]amino]acetate
CID 67103677
N-(1H-imidazol-2-ylmethyl)-1-(3-methylbenzimidazol-5-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 151271594
methyl 2-[[4-[[bis[(1-methylimidazol-2-yl)methyl]amino]methyl]phenyl]methyl-[4-(dipropylamino)butyl]amino]acetate
CID 67103541
N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide
CID 58801915

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol?
The IUPAC name of 2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol (CID 91338811) is 2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol.
What is the SMILES notation for 2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol?
The canonical SMILES for 2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol is CCCN(CCC)CCCCn1cc2cc(CN(Cc3ncc[nH]3)Cc3nccn3C)ccc2c1O.
What is the InChIKey of 2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol?
The InChIKey is PMFNOZQEEFHCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O/c1-4-13-33(14-5-2)15-6-7-16-35-20-24-18-23(8-9-25(24)28(35)36)19-34(21-26-29-10-11-30-26)22-27-31-12-17-32(27)3/h8-12,17-18,20,36H,4-7,13-16,19,21-22H2,1-3H3,(H,29,30).
What are the key properties of 2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol?
2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol has a molecular weight of 491.68 g/mol, XLogP of 4.91, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]isoindol-1-ol is sourced from PubChem (CID 91338811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).