ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate

C29H30FN3O2 — CID 59706699

IUPACethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3cccnc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C29H30FN3O2/c1-2-35-29(34)33-25-11-12-26-22(17-25)15-20-6-4-14-31-28(20)27(26)13-10-24-9-8-21(18-32-24)19-5-3-7-23(30)16-19/h3-10,13-14,16,18,22,25-27H,2,11-12,15,17H2,1H3,(H,33,34)/b13-10+/t22-,25-,26-,27+/m1/s1
InChIKeyXXDVUJVBAXTRCC-QZBGFLLQSA-N
MW471.58 g/mol
LogP6.17
Rot. Bonds5

About ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate

ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate (PubChem CID 59706699) has the molecular formula C29H30FN3O2 and a molecular weight of 471.58 g/mol. Its IUPAC name is ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate
PubChem CID59706699
Molecular FormulaC29H30FN3O2
Molecular Weight471.58 g/mol
Exact Mass471.23
IUPAC Nameethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3cccnc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1
InChIInChI=1S/C29H30FN3O2/c1-2-35-29(34)33-25-11-12-26-22(17-25)15-20-6-4-14-31-28(20)27(26)13-10-24-9-8-21(18-32-24)19-5-3-7-23(30)16-19/h3-10,13-14,16,18,22,25-27H,2,11-12,15,17H2,1H3,(H,33,34)/b13-10+/t22-,25-,26-,27+/m1/s1
InChIKeyXXDVUJVBAXTRCC-QZBGFLLQSA-N
XLogP6.17
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate?
The IUPAC name of ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate (CID 59706699) is ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate.
What is the SMILES notation for ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate?
The canonical SMILES for ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate is CCOC(=O)N[C@@H]1CC[C@@H]2[C@H](Cc3cccnc3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)C1.
What is the InChIKey of ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate?
The InChIKey is XXDVUJVBAXTRCC-QZBGFLLQSA-N. The full InChI is InChI=1S/C29H30FN3O2/c1-2-35-29(34)33-25-11-12-26-22(17-25)15-20-6-4-14-31-28(20)27(26)13-10-24-9-8-21(18-32-24)19-5-3-7-23(30)16-19/h3-10,13-14,16,18,22,25-27H,2,11-12,15,17H2,1H3,(H,33,34)/b13-10+/t22-,25-,26-,27+/m1/s1.
What are the key properties of ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate?
ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate has a molecular weight of 471.58 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(5aR,7R,9aR,10S)-10-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydrobenzo[g]quinolin-7-yl]carbamate is sourced from PubChem (CID 59706699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).