(5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol

C19H25NO — CID 71234817

IUPAC(5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol
SMILESC[C@@H]1C=CC(C2=CC(C3C=CC=CC3N)=CCC2)C(O)C1
InChIInChI=1S/C19H25NO/c1-13-9-10-17(19(21)11-13)15-6-4-5-14(12-15)16-7-2-3-8-18(16)20/h2-3,5,7-10,12-13,16-19,21H,4,6,11,20H2,1H3/t13-,16?,17?,18?,19?/m1/s1
InChIKeyDYCLYASROQPITD-MHHRXVLKSA-N
MW283.42 g/mol
LogP3.28
Rot. Bonds2

About (5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol

(5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol (PubChem CID 71234817) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is (5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol
PubChem CID71234817
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Name(5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol
SMILESC[C@@H]1C=CC(C2=CC(C3C=CC=CC3N)=CCC2)C(O)C1
InChIInChI=1S/C19H25NO/c1-13-9-10-17(19(21)11-13)15-6-4-5-14(12-15)16-7-2-3-8-18(16)20/h2-3,5,7-10,12-13,16-19,21H,4,6,11,20H2,1H3/t13-,16?,17?,18?,19?/m1/s1
InChIKeyDYCLYASROQPITD-MHHRXVLKSA-N
XLogP3.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol?
The IUPAC name of (5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol (CID 71234817) is (5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol.
What is the SMILES notation for (5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol?
The canonical SMILES for (5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol is C[C@@H]1C=CC(C2=CC(C3C=CC=CC3N)=CCC2)C(O)C1.
What is the InChIKey of (5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol?
The InChIKey is DYCLYASROQPITD-MHHRXVLKSA-N. The full InChI is InChI=1S/C19H25NO/c1-13-9-10-17(19(21)11-13)15-6-4-5-14(12-15)16-7-2-3-8-18(16)20/h2-3,5,7-10,12-13,16-19,21H,4,6,11,20H2,1H3/t13-,16?,17?,18?,19?/m1/s1.
What are the key properties of (5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol?
(5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol has a molecular weight of 283.42 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[3-(6-aminocyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-5-methylcyclohex-3-en-1-ol is sourced from PubChem (CID 71234817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).