(1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide

C21H27NO — CID 7500029

IUPAC(1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
SMILESCc1ccc(NC(=O)C2[C@H]3CC/C=C\CC/C=C/CC[C@H]23)cc1
InChIInChI=1S/C21H27NO/c1-16-12-14-17(15-13-16)22-21(23)20-18-10-8-6-4-2-3-5-7-9-11-19(18)20/h4-7,12-15,18-20H,2-3,8-11H2,1H3,(H,22,23)/b6-4-,7-5+/t18-,19-,20?/m0/s1
InChIKeyPFQCFTZKGNRILD-TYQGAWQUSA-N
MW309.45 g/mol
LogP5.26
Rot. Bonds2

About (1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide

(1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide (PubChem CID 7500029) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide.

Molecular Properties

Compound Name(1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
PubChem CID7500029
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
SMILESCc1ccc(NC(=O)C2[C@H]3CC/C=C\CC/C=C/CC[C@H]23)cc1
InChIInChI=1S/C21H27NO/c1-16-12-14-17(15-13-16)22-21(23)20-18-10-8-6-4-2-3-5-7-9-11-19(18)20/h4-7,12-15,18-20H,2-3,8-11H2,1H3,(H,22,23)/b6-4-,7-5+/t18-,19-,20?/m0/s1
InChIKeyPFQCFTZKGNRILD-TYQGAWQUSA-N
XLogP5.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide with MolForge

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Related Compounds

(1R,4Z,8E,12S)-N-(4-chlorophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 7720013
(1R,4Z,8E,12R)-N-(4-iodophenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide
CID 11891872
N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 556295
(1R,4Z,8S)-N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5392550
(1R,4Z,8R)-N-(4-acetylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5392551
(1S,4Z,8S)-N-(4-fluorophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5415413
(1S,8S)-N-(4-bromophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 950516
N-(4-methoxyphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2832429
(4Z)-N-(3-methylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5285511
(1R,4Z,8R)-N-(3-chloro-4-methylphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5412789
(1R,4Z,8R)-N-(4-ethoxyphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5424959
(1R,6R)-N-[4-[4-[[(1S,6S)-bicyclo[4.1.0]heptane-7-carbonyl]amino]phenyl]phenyl]bicyclo[4.1.0]heptane-7-carboxamide
CID 6968106

Frequently Asked Questions

What is the IUPAC name of (1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The IUPAC name of (1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide (CID 7500029) is (1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide.
What is the SMILES notation for (1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The canonical SMILES for (1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide is Cc1ccc(NC(=O)C2[C@H]3CC/C=C\CC/C=C/CC[C@H]23)cc1.
What is the InChIKey of (1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
The InChIKey is PFQCFTZKGNRILD-TYQGAWQUSA-N. The full InChI is InChI=1S/C21H27NO/c1-16-12-14-17(15-13-16)22-21(23)20-18-10-8-6-4-2-3-5-7-9-11-19(18)20/h4-7,12-15,18-20H,2-3,8-11H2,1H3,(H,22,23)/b6-4-,7-5+/t18-,19-,20?/m0/s1.
What are the key properties of (1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide?
(1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide has a molecular weight of 309.45 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,8E,12S)-N-(4-methylphenyl)bicyclo[10.1.0]trideca-4,8-diene-13-carboxamide is sourced from PubChem (CID 7500029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).