(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid

C30H34N4O3 — CID 135316414

IUPAC(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)nc4)cc3)CCCCC2)n1
InChIInChI=1S/C30H34N4O3/c1-21-17-23(9-14-28(35)36)18-26(32-21)33-29(37)30(15-5-4-6-16-30)19-22-7-10-24(11-8-22)25-12-13-27(31-20-25)34(2)3/h7-14,17-18,20H,4-6,15-16,19H2,1-3H3,(H,35,36)(H,32,33,37)/b14-9+
InChIKeyQWPWJFVUWSVAAI-NTEUORMPSA-N
MW498.63 g/mol
LogP5.75
Rot. Bonds8

About (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid

(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid (PubChem CID 135316414) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid
PubChem CID135316414
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)cc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)nc4)cc3)CCCCC2)n1
InChIInChI=1S/C30H34N4O3/c1-21-17-23(9-14-28(35)36)18-26(32-21)33-29(37)30(15-5-4-6-16-30)19-22-7-10-24(11-8-22)25-12-13-27(31-20-25)34(2)3/h7-14,17-18,20H,4-6,15-16,19H2,1-3H3,(H,35,36)(H,32,33,37)/b14-9+
InChIKeyQWPWJFVUWSVAAI-NTEUORMPSA-N
XLogP5.75
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid (CID 135316414) is (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)cc(NC(=O)C2(Cc3ccc(-c4ccc(N(C)C)nc4)cc3)CCCCC2)n1.
What is the InChIKey of (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid?
The InChIKey is QWPWJFVUWSVAAI-NTEUORMPSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-21-17-23(9-14-28(35)36)18-26(32-21)33-29(37)30(15-5-4-6-16-30)19-22-7-10-24(11-8-22)25-12-13-27(31-20-25)34(2)3/h7-14,17-18,20H,4-6,15-16,19H2,1-3H3,(H,35,36)(H,32,33,37)/b14-9+.
What are the key properties of (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid has a molecular weight of 498.63 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[[1-[[4-[6-(dimethylamino)-3-pyridinyl]phenyl]methyl]cyclohexanecarbonyl]amino]-6-methyl-4-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 135316414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).