2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide

C27H31N7O — CID 143630163

IUPAC2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide
SMILESCCCNCc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)c(C(N)=O)[nH]1
InChIInChI=1S/C27H31N7O/c1-2-13-29-16-23-33-24(25(34-23)26(28)35)20-11-7-18(8-12-20)17-5-9-19(10-6-17)22-15-31-27(32-22)21-4-3-14-30-21/h5-12,15,21,29-30H,2-4,13-14,16H2,1H3,(H2,28,35)(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyRKOJVSOBVKPWBR-NRFANRHFSA-N
MW469.59 g/mol
LogP4.16
Rot. Bonds9

About 2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide

2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide (PubChem CID 143630163) has the molecular formula C27H31N7O and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide
PubChem CID143630163
Molecular FormulaC27H31N7O
Molecular Weight469.59 g/mol
Exact Mass469.26
IUPAC Name2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide
SMILESCCCNCc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)c(C(N)=O)[nH]1
InChIInChI=1S/C27H31N7O/c1-2-13-29-16-23-33-24(25(34-23)26(28)35)20-11-7-18(8-12-20)17-5-9-19(10-6-17)22-15-31-27(32-22)21-4-3-14-30-21/h5-12,15,21,29-30H,2-4,13-14,16H2,1H3,(H2,28,35)(H,31,32)(H,33,34)/t21-/m0/s1
InChIKeyRKOJVSOBVKPWBR-NRFANRHFSA-N
XLogP4.16
TPSA124.51 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide
CID 24896872
N-methyl-2-[(2S)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide
CID 24897099
N-[[5-[4-[5-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-1,3-benzoxazol-2-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 138604818
N-[[5-[6-methyl-3-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5,7-dihydrobenzo[d][2]benzazepin-9-yl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 130415094
N-[[4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 70843482
N'-[(E)-1-bromo-2-(methylideneamino)-2-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethenyl]-N-propylethane-1,2-diamine
CID 129022312
2-amino-1-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethanone
CID 141292313
3-cyclopropyl-2-methyl-N-[[5-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine;methylcyclopropane
CID 144616136
(2S)-N-[[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 70642413
5-(4-ethoxyphenyl)-2-pyrrolidin-2-yl-1H-imidazole
CID 43650691
N-[[5-[4-[2-[(2S)-piperidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 143849331
tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate
CID 141363740

Frequently Asked Questions

What is the IUPAC name of 2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide (CID 143630163) is 2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide is CCCNCc1nc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5)[nH]4)cc3)cc2)c(C(N)=O)[nH]1.
What is the InChIKey of 2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide?
The InChIKey is RKOJVSOBVKPWBR-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N7O/c1-2-13-29-16-23-33-24(25(34-23)26(28)35)20-11-7-18(8-12-20)17-5-9-19(10-6-17)22-15-31-27(32-22)21-4-3-14-30-21/h5-12,15,21,29-30H,2-4,13-14,16H2,1H3,(H2,28,35)(H,31,32)(H,33,34)/t21-/m0/s1.
What are the key properties of 2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide?
2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 4.16, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylaminomethyl)-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 143630163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).