N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine

C35H55FN2 — CID 142584575

IUPACN-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine
SMILESC=CC1=CC[C@@](C)(C2=C3CN(CCF)CCC3C=C2)C=C1/C=C(\CC)NCC(CC)CCCCCC(C)C
InChIInChI=1S/C35H55FN2/c1-7-28(14-12-10-11-13-27(4)5)25-37-32(9-3)23-31-24-35(6,19-17-29(31)8-2)34-16-15-30-18-21-38(22-20-36)26-33(30)34/h8,15-17,23-24,27-28,30,37H,2,7,9-14,18-22,25-26H2,1,3-6H3/b32-23+/t28?,30?,35-/m1/s1
InChIKeyFREVGNRJYGULCT-DXMZFVAASA-N
MW522.84 g/mol
LogP9.11
Rot. Bonds16

About N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine

N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine (PubChem CID 142584575) has the molecular formula C35H55FN2 and a molecular weight of 522.84 g/mol. Its IUPAC name is N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine.

Molecular Properties

Compound NameN-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine
PubChem CID142584575
Molecular FormulaC35H55FN2
Molecular Weight522.84 g/mol
Exact Mass522.43
IUPAC NameN-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine
SMILESC=CC1=CC[C@@](C)(C2=C3CN(CCF)CCC3C=C2)C=C1/C=C(\CC)NCC(CC)CCCCCC(C)C
InChIInChI=1S/C35H55FN2/c1-7-28(14-12-10-11-13-27(4)5)25-37-32(9-3)23-31-24-35(6,19-17-29(31)8-2)34-16-15-30-18-21-38(22-20-36)26-33(30)34/h8,15-17,23-24,27-28,30,37H,2,7,9-14,18-22,25-26H2,1,3-6H3/b32-23+/t28?,30?,35-/m1/s1
InChIKeyFREVGNRJYGULCT-DXMZFVAASA-N
XLogP9.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.84
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine?
The IUPAC name of N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine (CID 142584575) is N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine.
What is the SMILES notation for N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine?
The canonical SMILES for N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine is C=CC1=CC[C@@](C)(C2=C3CN(CCF)CCC3C=C2)C=C1/C=C(\CC)NCC(CC)CCCCCC(C)C.
What is the InChIKey of N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine?
The InChIKey is FREVGNRJYGULCT-DXMZFVAASA-N. The full InChI is InChI=1S/C35H55FN2/c1-7-28(14-12-10-11-13-27(4)5)25-37-32(9-3)23-31-24-35(6,19-17-29(31)8-2)34-16-15-30-18-21-38(22-20-36)26-33(30)34/h8,15-17,23-24,27-28,30,37H,2,7,9-14,18-22,25-26H2,1,3-6H3/b32-23+/t28?,30?,35-/m1/s1.
What are the key properties of N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine?
N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine has a molecular weight of 522.84 g/mol, XLogP of 9.11, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[(3R)-6-ethenyl-3-[2-(2-fluoroethyl)-1,3,4,4a-tetrahydrocyclopenta[c]pyridin-7-yl]-3-methylcyclohexa-1,5-dien-1-yl]but-1-en-2-yl]-2-ethyl-8-methylnonan-1-amine is sourced from PubChem (CID 142584575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).