(4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine

C51H61N — CID 88530036

IUPAC(4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine
SMILESCCCC1C=CC(C2=CC=C3/C(C)=C4/C=CCC/C4=C(\C4=CC=C(C5=C6C=CCCC6=CCC5)CC4)CN(C4C=C[C@H]5CCC=CC5C4)C3C2)CC1
InChIInChI=1S/C51H61N/c1-3-11-36-20-22-38(23-21-36)43-29-31-46-35(2)45-16-8-9-18-49(45)50(34-52(51(46)33-43)44-30-28-37-12-4-5-14-42(37)32-44)41-26-24-40(25-27-41)48-19-10-15-39-13-6-7-17-47(39)48/h5,7-8,14-17,20,22,24,26,28-31,36-38,42,44,51H,3-4,6,9-13,18-19,21,23,25,27,32-34H2,1-2H3/b45-35-,50-49+/t36?,37-,38?,42?,44?,51?/m1/s1
InChIKeyWLDDZZCQROXTCD-DZPJFIJKSA-N
MW688.06 g/mol
LogP13.20
Rot. Bonds6

About (4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine

(4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine (PubChem CID 88530036) has the molecular formula C51H61N and a molecular weight of 688.06 g/mol. Its IUPAC name is (4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine.

Molecular Properties

Compound Name(4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine
PubChem CID88530036
Molecular FormulaC51H61N
Molecular Weight688.06 g/mol
Exact Mass687.48
IUPAC Name(4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine
SMILESCCCC1C=CC(C2=CC=C3/C(C)=C4/C=CCC/C4=C(\C4=CC=C(C5=C6C=CCCC6=CCC5)CC4)CN(C4C=C[C@H]5CCC=CC5C4)C3C2)CC1
InChIInChI=1S/C51H61N/c1-3-11-36-20-22-38(23-21-36)43-29-31-46-35(2)45-16-8-9-18-49(45)50(34-52(51(46)33-43)44-30-28-37-12-4-5-14-42(37)32-44)41-26-24-40(25-27-41)48-19-10-15-39-13-6-7-17-47(39)48/h5,7-8,14-17,20,22,24,26,28-31,36-38,42,44,51H,3-4,6,9-13,18-19,21,23,25,27,32-34H2,1-2H3/b45-35-,50-49+/t36?,37-,38?,42?,44?,51?/m1/s1
InChIKeyWLDDZZCQROXTCD-DZPJFIJKSA-N
XLogP13.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.06
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine with MolForge

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Related Compounds

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CID 123486950
N-(4-cyclohexa-1,3-dien-1-ylcyclohexyl)-N-[(2Z,4Z)-hexa-2,4-dienyl]-1,2,3,4,4a,5,6,8a-octahydronaphthalen-1-amine
CID 58121799
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]nonane-1,9-diamine
CID 58798877
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]decane-1,10-diamine
CID 58798878
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]heptane-1,7-diamine
CID 58798915
N,N,N',N'-tetrakis[(1S,4R,5R,6S)-4,5,6-trimethylcyclohex-2-en-1-yl]octane-1,8-diamine
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(6Z,10E)-4-(1,2,4a,5,6,8a-hexahydronaphthalen-2-yl)-2-[4-(cyclohexen-1-yl)cyclohexa-1,5-dien-1-yl]-6-[4-(2,3-dihydro-1H-pyrrol-4-yl)cyclohex-3-en-1-yl]-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12,14-tetraene
CID 67951373
N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine
CID 67951444
10-cyclohex-2-en-1-yl-12-(3,4,5,6,7,8-hexahydronaphthalen-2-yl)-5-methyl-8-[5-[(Z)-oct-5-en-4-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,7,8,9,9a,11,12,12a-dodecahydro-1H-benzo[d][1]benzazocine
CID 67951445

Frequently Asked Questions

What is the IUPAC name of (4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
The IUPAC name of (4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine (CID 88530036) is (4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine.
What is the SMILES notation for (4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
The canonical SMILES for (4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine is CCCC1C=CC(C2=CC=C3/C(C)=C4/C=CCC/C4=C(\C4=CC=C(C5=C6C=CCCC6=CCC5)CC4)CN(C4C=C[C@H]5CCC=CC5C4)C3C2)CC1.
What is the InChIKey of (4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
The InChIKey is WLDDZZCQROXTCD-DZPJFIJKSA-N. The full InChI is InChI=1S/C51H61N/c1-3-11-36-20-22-38(23-21-36)43-29-31-46-35(2)45-16-8-9-18-49(45)50(34-52(51(46)33-43)44-30-28-37-12-4-5-14-42(37)32-44)41-26-24-40(25-27-41)48-19-10-15-39-13-6-7-17-47(39)48/h5,7-8,14-17,20,22,24,26,28-31,36-38,42,44,51H,3-4,6,9-13,18-19,21,23,25,27,32-34H2,1-2H3/b45-35-,50-49+/t36?,37-,38?,42?,44?,51?/m1/s1.
What are the key properties of (4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine?
(4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine has a molecular weight of 688.06 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aE,12Z)-10-[(4aR)-1,2,4a,5,6,8a-hexahydronaphthalen-2-yl]-5-methyl-8-(4-propylcyclohex-2-en-1-yl)-12-[4-(2,3,5,6-tetrahydronaphthalen-1-yl)cyclohexa-1,3-dien-1-yl]-2,9,9a,11-tetrahydro-1H-benzo[d][1]benzazocine is sourced from PubChem (CID 88530036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).