(3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane

C40H57N3O5 — CID 143896064

IUPAC(3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane
SMILESCC.CCOCCCC1=C=CC(OCCOC)C=C/C(CN(C(=O)[C@@H]2CCCNC2)C2CC2)=C\1.Cc1cc(=O)n(C)c2c1=C=CC=CC=2
InChIInChI=1S/C26H40N2O4.C12H11NO.C2H6/c1-3-31-15-5-6-21-8-12-25(32-17-16-30-2)13-9-22(18-21)20-28(24-10-11-24)26(29)23-7-4-14-27-19-23;1-9-8-12(14)13(2)11-7-5-3-4-6-10(9)11;1-2/h9,12-13,18,23-25,27H,3-7,10-11,14-17,19-20H2,1-2H3;3-5,7-8H,1-2H3;1-2H3/b13-9?,22-18+;;/t8?,23-,25?;;/m1../s1
InChIKeyDMZJWGLKMOZKHI-WTKFIGOUSA-N
MW659.91 g/mol
LogP4.41
Rot. Bonds13

About (3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane

(3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane (PubChem CID 143896064) has the molecular formula C40H57N3O5 and a molecular weight of 659.91 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane.

Molecular Properties

Compound Name(3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane
PubChem CID143896064
Molecular FormulaC40H57N3O5
Molecular Weight659.91 g/mol
Exact Mass659.43
IUPAC Name(3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane
SMILESCC.CCOCCCC1=C=CC(OCCOC)C=C/C(CN(C(=O)[C@@H]2CCCNC2)C2CC2)=C\1.Cc1cc(=O)n(C)c2c1=C=CC=CC=2
InChIInChI=1S/C26H40N2O4.C12H11NO.C2H6/c1-3-31-15-5-6-21-8-12-25(32-17-16-30-2)13-9-22(18-21)20-28(24-10-11-24)26(29)23-7-4-14-27-19-23;1-9-8-12(14)13(2)11-7-5-3-4-6-10(9)11;1-2/h9,12-13,18,23-25,27H,3-7,10-11,14-17,19-20H2,1-2H3;3-5,7-8H,1-2H3;1-2H3/b13-9?,22-18+;;/t8?,23-,25?;;/m1../s1
InChIKeyDMZJWGLKMOZKHI-WTKFIGOUSA-N
XLogP4.41
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.91
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane?
The IUPAC name of (3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane (CID 143896064) is (3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane.
What is the SMILES notation for (3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane?
The canonical SMILES for (3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane is CC.CCOCCCC1=C=CC(OCCOC)C=C/C(CN(C(=O)[C@@H]2CCCNC2)C2CC2)=C\1.Cc1cc(=O)n(C)c2c1=C=CC=CC=2.
What is the InChIKey of (3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane?
The InChIKey is DMZJWGLKMOZKHI-WTKFIGOUSA-N. The full InChI is InChI=1S/C26H40N2O4.C12H11NO.C2H6/c1-3-31-15-5-6-21-8-12-25(32-17-16-30-2)13-9-22(18-21)20-28(24-10-11-24)26(29)23-7-4-14-27-19-23;1-9-8-12(14)13(2)11-7-5-3-4-6-10(9)11;1-2/h9,12-13,18,23-25,27H,3-7,10-11,14-17,19-20H2,1-2H3;3-5,7-8H,1-2H3;1-2H3/b13-9?,22-18+;;/t8?,23-,25?;;/m1../s1.
What are the key properties of (3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane?
(3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane has a molecular weight of 659.91 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclopropyl-N-[[(1E)-3-(3-ethoxypropyl)-6-(2-methoxyethoxy)cycloocta-1,3,4,7-tetraen-1-yl]methyl]piperidine-3-carboxamide;1,4-dimethylcyclohepta[b]pyridin-2-one;ethane is sourced from PubChem (CID 143896064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).