3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide

C30H29N7O3 — CID 155286830

IUPAC3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C30H29N7O3/c1-2-25(38)36-17-7-6-10-23(36)29-35-26(27(28(31)39)37(29)32)20-11-13-21(14-12-20)30(40)34-24-18-22(15-16-33-24)19-8-4-3-5-9-19/h2-5,8-9,11-16,18,23H,1,6-7,10,17,32H2,(H2,31,39)(H,33,34,40)/t23-/m0/s1
InChIKeyAJXRZKIHWZAXJZ-QHCPKHFHSA-N
MW535.61 g/mol
LogP3.92
Rot. Bonds7

About 3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide

3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (PubChem CID 155286830) has the molecular formula C30H29N7O3 and a molecular weight of 535.61 g/mol. Its IUPAC name is 3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
PubChem CID155286830
Molecular FormulaC30H29N7O3
Molecular Weight535.61 g/mol
Exact Mass535.23
IUPAC Name3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C30H29N7O3/c1-2-25(38)36-17-7-6-10-23(36)29-35-26(27(28(31)39)37(29)32)20-11-13-21(14-12-20)30(40)34-24-18-22(15-16-33-24)19-8-4-3-5-9-19/h2-5,8-9,11-16,18,23H,1,6-7,10,17,32H2,(H2,31,39)(H,33,34,40)/t23-/m0/s1
InChIKeyAJXRZKIHWZAXJZ-QHCPKHFHSA-N
XLogP3.92
TPSA149.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.61
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide (CID 155286830) is 3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide is C=CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccccc4)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
The InChIKey is AJXRZKIHWZAXJZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29N7O3/c1-2-25(38)36-17-7-6-10-23(36)29-35-26(27(28(31)39)37(29)32)20-11-13-21(14-12-20)30(40)34-24-18-22(15-16-33-24)19-8-4-3-5-9-19/h2-5,8-9,11-16,18,23H,1,6-7,10,17,32H2,(H2,31,39)(H,33,34,40)/t23-/m0/s1.
What are the key properties of 3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide?
3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[4-[(4-phenyl-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-2-enoylpiperidin-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 155286830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).