(E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide

C29H36N2O3 — CID 18639456

IUPAC(E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
SMILESCCCCc1c(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)cc(OC)c2ccc(OC)cc12
InChIInChI=1S/C29H36N2O3/c1-5-6-12-25-23(18-28(34-4)26-15-14-24(33-3)19-27(25)26)13-16-29(32)31-21(2)9-7-10-22-11-8-17-30-20-22/h8,11,13-21H,5-7,9-10,12H2,1-4H3,(H,31,32)/b16-13+/t21-/m0/s1
InChIKeyONQSTUDBHOAONT-WMJZSHNHSA-N
MW460.62 g/mol
LogP6.14
Rot. Bonds12

About (E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide

(E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide (PubChem CID 18639456) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is (E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
PubChem CID18639456
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name(E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
SMILESCCCCc1c(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)cc(OC)c2ccc(OC)cc12
InChIInChI=1S/C29H36N2O3/c1-5-6-12-25-23(18-28(34-4)26-15-14-24(33-3)19-27(25)26)13-16-29(32)31-21(2)9-7-10-22-11-8-17-30-20-22/h8,11,13-21H,5-7,9-10,12H2,1-4H3,(H,31,32)/b16-13+/t21-/m0/s1
InChIKeyONQSTUDBHOAONT-WMJZSHNHSA-N
XLogP6.14
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-(3-Benzyl-6-methoxynaphthalen-2-yl)pyridine
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3-(6-Methoxy-3-methylnaphthalen-2-yl)pyridine
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3-(3-Methoxynaphthalen-2-yl)pyridine
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4-[4-(6-Methoxynaphthalen-2-yl)benzyl]pyridine
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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide (CID 18639456) is (E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide is CCCCc1c(/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)cc(OC)c2ccc(OC)cc12.
What is the InChIKey of (E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?
The InChIKey is ONQSTUDBHOAONT-WMJZSHNHSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-5-6-12-25-23(18-28(34-4)26-15-14-24(33-3)19-27(25)26)13-16-29(32)31-21(2)9-7-10-22-11-8-17-30-20-22/h8,11,13-21H,5-7,9-10,12H2,1-4H3,(H,31,32)/b16-13+/t21-/m0/s1.
What are the key properties of (E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide?
(E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide has a molecular weight of 460.62 g/mol, XLogP of 6.14, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-4,7-dimethoxynaphthalen-2-yl)-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide is sourced from PubChem (CID 18639456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).