(4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline

C21H23N — CID 155698393

IUPAC(4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC(=C)N1Cc2ccc(CC)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C21H23N/c1-4-16(3)22-14-19-12-11-17(5-2)13-20(19)21(15-22)18-9-7-6-8-10-18/h4,6-13,21H,1,3,5,14-15H2,2H3/t21-/m0/s1
InChIKeyFMKNFQIKCNXDHH-NRFANRHFSA-N
MW289.42 g/mol
LogP4.90
Rot. Bonds4

About (4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline

(4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline (PubChem CID 155698393) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is (4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
PubChem CID155698393
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name(4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
SMILESC=CC(=C)N1Cc2ccc(CC)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C21H23N/c1-4-16(3)22-14-19-12-11-17(5-2)13-20(19)21(15-22)18-9-7-6-8-10-18/h4,6-13,21H,1,3,5,14-15H2,2H3/t21-/m0/s1
InChIKeyFMKNFQIKCNXDHH-NRFANRHFSA-N
XLogP4.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline (CID 155698393) is (4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline is C=CC(=C)N1Cc2ccc(CC)cc2[C@H](c2ccccc2)C1.
What is the InChIKey of (4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FMKNFQIKCNXDHH-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N/c1-4-16(3)22-14-19-12-11-17(5-2)13-20(19)21(15-22)18-9-7-6-8-10-18/h4,6-13,21H,1,3,5,14-15H2,2H3/t21-/m0/s1.
What are the key properties of (4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline?
(4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 289.42 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 155698393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).