(1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine

C35H49NO — CID 89392087

IUPAC(1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine
SMILESC=C/C=C\c1c(C)o/c(=C/[C@H](C)[C@H]2CC=C([C@H](CC)NCC=C)C=C2C(C)C(/C=C\C=C)C(C)C)c1=C
InChIInChI=1S/C35H49NO/c1-11-15-17-30(24(5)6)26(8)33-23-29(34(14-4)36-21-13-3)19-20-31(33)25(7)22-35-27(9)32(18-16-12-2)28(10)37-35/h11-13,15-19,22-26,30-31,34,36H,1-3,9,14,20-21H2,4-8,10H3/b17-15-,18-16-,35-22+/t25-,26?,30?,31+,34-/m0/s1
InChIKeyIDIMSPXTSBVVHJ-AMNBQLDJSA-N
MW499.78 g/mol
LogP7.69
Rot. Bonds14

About (1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine

(1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine (PubChem CID 89392087) has the molecular formula C35H49NO and a molecular weight of 499.78 g/mol. Its IUPAC name is (1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine
PubChem CID89392087
Molecular FormulaC35H49NO
Molecular Weight499.78 g/mol
Exact Mass499.38
IUPAC Name(1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine
SMILESC=C/C=C\c1c(C)o/c(=C/[C@H](C)[C@H]2CC=C([C@H](CC)NCC=C)C=C2C(C)C(/C=C\C=C)C(C)C)c1=C
InChIInChI=1S/C35H49NO/c1-11-15-17-30(24(5)6)26(8)33-23-29(34(14-4)36-21-13-3)19-20-31(33)25(7)22-35-27(9)32(18-16-12-2)28(10)37-35/h11-13,15-19,22-26,30-31,34,36H,1-3,9,14,20-21H2,4-8,10H3/b17-15-,18-16-,35-22+/t25-,26?,30?,31+,34-/m0/s1
InChIKeyIDIMSPXTSBVVHJ-AMNBQLDJSA-N
XLogP7.69
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine?
The IUPAC name of (1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine (CID 89392087) is (1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for (1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine?
The canonical SMILES for (1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine is C=C/C=C\c1c(C)o/c(=C/[C@H](C)[C@H]2CC=C([C@H](CC)NCC=C)C=C2C(C)C(/C=C\C=C)C(C)C)c1=C.
What is the InChIKey of (1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine?
The InChIKey is IDIMSPXTSBVVHJ-AMNBQLDJSA-N. The full InChI is InChI=1S/C35H49NO/c1-11-15-17-30(24(5)6)26(8)33-23-29(34(14-4)36-21-13-3)19-20-31(33)25(7)22-35-27(9)32(18-16-12-2)28(10)37-35/h11-13,15-19,22-26,30-31,34,36H,1-3,9,14,20-21H2,4-8,10H3/b17-15-,18-16-,35-22+/t25-,26?,30?,31+,34-/m0/s1.
What are the key properties of (1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine?
(1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine has a molecular weight of 499.78 g/mol, XLogP of 7.69, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R)-4-[(1E,2R)-1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-3-methylidenefuran-2-ylidene]propan-2-yl]-5-[(4Z)-3-propan-2-ylhepta-4,6-dien-2-yl]cyclohexa-1,5-dien-1-yl]-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 89392087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).