(E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide

C34H38N4O3 — CID 124775539

IUPAC(E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide
SMILESCC[C@@H]1CCCCN1C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C34H38N4O3/c1-2-28-11-6-7-18-37(28)34(41)26-15-16-31(29(20-26)35-32(39)17-14-24-9-4-3-5-10-24)36-21-25-19-27(23-36)30-12-8-13-33(40)38(30)22-25/h3-5,8-10,12-17,20,25,27-28H,2,6-7,11,18-19,21-23H2,1H3,(H,35,39)/b17-14+/t25-,27+,28-/m1/s1
InChIKeyNZMITGJZNHEDPD-SQBKXTBFSA-N
MW550.70 g/mol
LogP5.53
Rot. Bonds6

About (E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide

(E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide (PubChem CID 124775539) has the molecular formula C34H38N4O3 and a molecular weight of 550.70 g/mol. Its IUPAC name is (E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide
PubChem CID124775539
Molecular FormulaC34H38N4O3
Molecular Weight550.70 g/mol
Exact Mass550.29
IUPAC Name(E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide
SMILESCC[C@@H]1CCCCN1C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C34H38N4O3/c1-2-28-11-6-7-18-37(28)34(41)26-15-16-31(29(20-26)35-32(39)17-14-24-9-4-3-5-10-24)36-21-25-19-27(23-36)30-12-8-13-33(40)38(30)22-25/h3-5,8-10,12-17,20,25,27-28H,2,6-7,11,18-19,21-23H2,1H3,(H,35,39)/b17-14+/t25-,27+,28-/m1/s1
InChIKeyNZMITGJZNHEDPD-SQBKXTBFSA-N
XLogP5.53
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide (CID 124775539) is (E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide is CC[C@@H]1CCCCN1C(=O)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of (E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is NZMITGJZNHEDPD-SQBKXTBFSA-N. The full InChI is InChI=1S/C34H38N4O3/c1-2-28-11-6-7-18-37(28)34(41)26-15-16-31(29(20-26)35-32(39)17-14-24-9-4-3-5-10-24)36-21-25-19-27(23-36)30-12-8-13-33(40)38(30)22-25/h3-5,8-10,12-17,20,25,27-28H,2,6-7,11,18-19,21-23H2,1H3,(H,35,39)/b17-14+/t25-,27+,28-/m1/s1.
What are the key properties of (E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide?
(E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 550.70 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(2R)-2-ethylpiperidine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 124775539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).