N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide

C25H39N9O — CID 66941926

IUPACN-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide
SMILESCCCN(CCC)CCCCNC(=O)c1cnc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cn1
InChIInChI=1S/C25H39N9O/c1-4-13-33(14-5-2)15-7-6-8-30-25(35)22-17-31-21(16-32-22)18-34(19-23-26-9-10-27-23)20(3)24-28-11-12-29-24/h9-12,16-17,20H,4-8,13-15,18-19H2,1-3H3,(H,26,27)(H,28,29)(H,30,35)
InChIKeySISVWWIWJWZDKX-UHFFFAOYSA-N
MW481.65 g/mol
LogP3.32
Rot. Bonds16

About N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide

N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide (PubChem CID 66941926) has the molecular formula C25H39N9O and a molecular weight of 481.65 g/mol. Its IUPAC name is N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide
PubChem CID66941926
Molecular FormulaC25H39N9O
Molecular Weight481.65 g/mol
Exact Mass481.33
IUPAC NameN-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide
SMILESCCCN(CCC)CCCCNC(=O)c1cnc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cn1
InChIInChI=1S/C25H39N9O/c1-4-13-33(14-5-2)15-7-6-8-30-25(35)22-17-31-21(16-32-22)18-34(19-23-26-9-10-27-23)20(3)24-28-11-12-29-24/h9-12,16-17,20H,4-8,13-15,18-19H2,1-3H3,(H,26,27)(H,28,29)(H,30,35)
InChIKeySISVWWIWJWZDKX-UHFFFAOYSA-N
XLogP3.32
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.65
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(dipropylamino)butyl]-5-[[1H-imidazol-2-ylmethyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]pyrazine-2-carboxamide
CID 58801915
1-N-[4-(dipropylamino)butyl]-4-N,4-N-bis(1H-imidazol-2-ylmethyl)benzene-1,4-dicarboxamide
CID 59649548
tert-butyl N-[5-(dipropylamino)-1-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]pentan-2-yl]carbamate
CID 21084516
N-[[4-[4-(dipropylamino)butylcarbamoyl]phenyl]methyl]-N-(1H-imidazol-2-ylmethyl)-1H-imidazole-2-carboxamide
CID 67162986
N-[[4-[(E)-2-[4-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]phenyl]ethenyl]phenyl]methyl]-N-propylpropan-1-amine
CID 23155511
methyl 3-[[4-[[4-(dipropylamino)butyl-(2-methoxy-2-oxoethyl)amino]methyl]phenyl]methyl-[1-(1H-imidazol-2-yl)ethyl]amino]-3-(1H-imidazol-2-yl)propanoate
CID 67103885
4-[6-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-propan-2-ylbenzimidazol-2-yl]-N,N-dipropylbutan-1-amine
CID 23155562
N'-[1-(1H-imidazol-2-yl)ethyl]-N'-(1H-imidazol-2-ylmethyl)butane-1,4-diamine
CID 23079176
4-[5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]-1-methylindol-2-yl]-N,N-dipropylbutan-1-amine
CID 21084435
N-(1H-imidazol-2-ylmethyl)-5-(propylamino)pyrazine-2-carboxamide
CID 107375878
2-N-[4-[di(propan-2-yl)amino]butyl]-5-N,5-N-bis(1H-imidazol-2-ylmethyl)pyrimidine-2,5-dicarboxamide
CID 69112138
N-[4-[(dipropylamino)methyl]phenyl]-4-[[1-(1H-imidazol-2-yl)butyl-(1H-imidazol-2-ylmethyl)amino]methyl]benzamide
CID 21084508

Frequently Asked Questions

What is the IUPAC name of N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide?
The IUPAC name of N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide (CID 66941926) is N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide is CCCN(CCC)CCCCNC(=O)c1cnc(CN(Cc2ncc[nH]2)C(C)c2ncc[nH]2)cn1.
What is the InChIKey of N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide?
The InChIKey is SISVWWIWJWZDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N9O/c1-4-13-33(14-5-2)15-7-6-8-30-25(35)22-17-31-21(16-32-22)18-34(19-23-26-9-10-27-23)20(3)24-28-11-12-29-24/h9-12,16-17,20H,4-8,13-15,18-19H2,1-3H3,(H,26,27)(H,28,29)(H,30,35).
What are the key properties of N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide?
N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide has a molecular weight of 481.65 g/mol, XLogP of 3.32, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dipropylamino)butyl]-5-[[1-(1H-imidazol-2-yl)ethyl-(1H-imidazol-2-ylmethyl)amino]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 66941926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).