N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine

C27H38N2 — CID 129208629

IUPACN-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine
SMILESC=CCC[C@@H](C)/C(CCCC)=C(/NC1C=CC=CN1)C1=CC2=C[C@H]2C=C1C(C)C
InChIInChI=1S/C27H38N2/c1-6-8-12-20(5)23(13-9-7-2)27(29-26-14-10-11-15-28-26)25-18-22-16-21(22)17-24(25)19(3)4/h6,10-11,14-21,26,28-29H,1,7-9,12-13H2,2-5H3/b27-23+/t20-,21+,26?/m1/s1
InChIKeyBGLIVHIATYHOFH-NEDCHYNSSA-N
MW390.62 g/mol
LogP6.70
Rot. Bonds11

About N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine

N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine (PubChem CID 129208629) has the molecular formula C27H38N2 and a molecular weight of 390.62 g/mol. Its IUPAC name is N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine.

Molecular Properties

Compound NameN-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine
PubChem CID129208629
Molecular FormulaC27H38N2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC NameN-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine
SMILESC=CCC[C@@H](C)/C(CCCC)=C(/NC1C=CC=CN1)C1=CC2=C[C@H]2C=C1C(C)C
InChIInChI=1S/C27H38N2/c1-6-8-12-20(5)23(13-9-7-2)27(29-26-14-10-11-15-28-26)25-18-22-16-21(22)17-24(25)19(3)4/h6,10-11,14-21,26,28-29H,1,7-9,12-13H2,2-5H3/b27-23+/t20-,21+,26?/m1/s1
InChIKeyBGLIVHIATYHOFH-NEDCHYNSSA-N
XLogP6.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 56.70
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 N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine?
The IUPAC name of N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine (CID 129208629) is N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine.
What is the SMILES notation for N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine?
The canonical SMILES for N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine is C=CCC[C@@H](C)/C(CCCC)=C(/NC1C=CC=CN1)C1=CC2=C[C@H]2C=C1C(C)C.
What is the InChIKey of N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine?
The InChIKey is BGLIVHIATYHOFH-NEDCHYNSSA-N. The full InChI is InChI=1S/C27H38N2/c1-6-8-12-20(5)23(13-9-7-2)27(29-26-14-10-11-15-28-26)25-18-22-16-21(22)17-24(25)19(3)4/h6,10-11,14-21,26,28-29H,1,7-9,12-13H2,2-5H3/b27-23+/t20-,21+,26?/m1/s1.
What are the key properties of N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine?
N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine has a molecular weight of 390.62 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3R)-2-butyl-3-methyl-1-[(6S)-4-propan-2-yl-3-bicyclo[4.1.0]hepta-1(7),2,4-trienyl]hepta-1,6-dienyl]-1,2-dihydropyridin-2-amine is sourced from PubChem (CID 129208629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).