2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

C28H41N7O — CID 11656138

IUPAC2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCCN(CCC)CCCCN1CCc2cc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)ccc2C1
InChIInChI=1S/C28H41N7O/c1-3-14-33(15-4-2)16-5-6-17-34-18-9-23-19-24(7-8-25(23)20-34)28(36)35(21-26-29-10-11-30-26)22-27-31-12-13-32-27/h7-8,10-13,19H,3-6,9,14-18,20-22H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDTVTXCUEGKCZCZ-UHFFFAOYSA-N
MW491.68 g/mol
LogP4.24
Rot. Bonds14

About 2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 11656138) has the molecular formula C28H41N7O and a molecular weight of 491.68 g/mol. Its IUPAC name is 2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID11656138
Molecular FormulaC28H41N7O
Molecular Weight491.68 g/mol
Exact Mass491.34
IUPAC Name2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCCCN(CCC)CCCCN1CCc2cc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)ccc2C1
InChIInChI=1S/C28H41N7O/c1-3-14-33(15-4-2)16-5-6-17-34-18-9-23-19-24(7-8-25(23)20-34)28(36)35(21-26-29-10-11-30-26)22-27-31-12-13-32-27/h7-8,10-13,19H,3-6,9,14-18,20-22H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDTVTXCUEGKCZCZ-UHFFFAOYSA-N
XLogP4.24
TPSA84.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 11656138) is 2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is CCCN(CCC)CCCCN1CCc2cc(C(=O)N(Cc3ncc[nH]3)Cc3ncc[nH]3)ccc2C1.
What is the InChIKey of 2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is DTVTXCUEGKCZCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N7O/c1-3-14-33(15-4-2)16-5-6-17-34-18-9-23-19-24(7-8-25(23)20-34)28(36)35(21-26-29-10-11-30-26)22-27-31-12-13-32-27/h7-8,10-13,19H,3-6,9,14-18,20-22H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 491.68 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dipropylamino)butyl]-N,N-bis(1H-imidazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 11656138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).