2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide

C24H35N7O2 — CID 67969043

IUPAC2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc(NCCCN)c1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C24H35N7O2/c1-3-4-15-31-21(23(32)28-16-18-8-10-20(33-2)11-9-18)22(27-13-6-12-25)29-24(31)30-14-5-7-19(26)17-30/h8-11,19,27H,5-7,12-17,25-26H2,1-2H3,(H,28,32)/t19-/m1/s1
InChIKeyONPITMABRWDORF-LJQANCHMSA-N
MW453.59 g/mol
LogP1.53
Rot. Bonds10

About 2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide

2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide (PubChem CID 67969043) has the molecular formula C24H35N7O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide
PubChem CID67969043
Molecular FormulaC24H35N7O2
Molecular Weight453.59 g/mol
Exact Mass453.29
IUPAC Name2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc(NCCCN)c1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C24H35N7O2/c1-3-4-15-31-21(23(32)28-16-18-8-10-20(33-2)11-9-18)22(27-13-6-12-25)29-24(31)30-14-5-7-19(26)17-30/h8-11,19,27H,5-7,12-17,25-26H2,1-2H3,(H,28,32)/t19-/m1/s1
InChIKeyONPITMABRWDORF-LJQANCHMSA-N
XLogP1.53
TPSA123.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide?
The IUPAC name of 2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide (CID 67969043) is 2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide.
What is the SMILES notation for 2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide?
The canonical SMILES for 2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide is CC#CCn1c(N2CCC[C@@H](N)C2)nc(NCCCN)c1C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of 2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide?
The InChIKey is ONPITMABRWDORF-LJQANCHMSA-N. The full InChI is InChI=1S/C24H35N7O2/c1-3-4-15-31-21(23(32)28-16-18-8-10-20(33-2)11-9-18)22(27-13-6-12-25)29-24(31)30-14-5-7-19(26)17-30/h8-11,19,27H,5-7,12-17,25-26H2,1-2H3,(H,28,32)/t19-/m1/s1.
What are the key properties of 2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide?
2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide has a molecular weight of 453.59 g/mol, XLogP of 1.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-aminopiperidin-1-yl]-5-(3-aminopropylamino)-3-but-2-ynyl-N-[(4-methoxyphenyl)methyl]imidazole-4-carboxamide is sourced from PubChem (CID 67969043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).