(Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine

C20H28N2 — CID 71192692

IUPAC(Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine
SMILESCC1=CN[C@H]2C=C(/C=C(/C)CN)C(C)(C3C=CC=CC3)C2C1
InChIInChI=1S/C20H28N2/c1-14(12-21)9-17-11-19-18(10-15(2)13-22-19)20(17,3)16-7-5-4-6-8-16/h4-7,9,11,13,16,18-19,22H,8,10,12,21H2,1-3H3/b14-9-/t16?,18?,19-,20?/m0/s1
InChIKeyNHTKUKBGYSFRAG-SJXVQIBCSA-N
MW296.46 g/mol
LogP3.85
Rot. Bonds3

About (Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine

(Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine (PubChem CID 71192692) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is (Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name(Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine
PubChem CID71192692
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name(Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine
SMILESCC1=CN[C@H]2C=C(/C=C(/C)CN)C(C)(C3C=CC=CC3)C2C1
InChIInChI=1S/C20H28N2/c1-14(12-21)9-17-11-19-18(10-15(2)13-22-19)20(17,3)16-7-5-4-6-8-16/h4-7,9,11,13,16,18-19,22H,8,10,12,21H2,1-3H3/b14-9-/t16?,18?,19-,20?/m0/s1
InChIKeyNHTKUKBGYSFRAG-SJXVQIBCSA-N
XLogP3.85
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine?
The IUPAC name of (Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine (CID 71192692) is (Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for (Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine?
The canonical SMILES for (Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine is CC1=CN[C@H]2C=C(/C=C(/C)CN)C(C)(C3C=CC=CC3)C2C1.
What is the InChIKey of (Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine?
The InChIKey is NHTKUKBGYSFRAG-SJXVQIBCSA-N. The full InChI is InChI=1S/C20H28N2/c1-14(12-21)9-17-11-19-18(10-15(2)13-22-19)20(17,3)16-7-5-4-6-8-16/h4-7,9,11,13,16,18-19,22H,8,10,12,21H2,1-3H3/b14-9-/t16?,18?,19-,20?/m0/s1.
What are the key properties of (Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine?
(Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine has a molecular weight of 296.46 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(7aS)-5-cyclohexa-2,4-dien-1-yl-3,5-dimethyl-1,4,4a,7a-tetrahydrocyclopenta[b]pyridin-6-yl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 71192692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).