3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole

C36H45N — CID 88530097

IUPAC3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole
SMILESC1=CC2CCC(C3CCC(C4=CC=C([C@H]5CCC=C(C6CC=NC6)C5)CC4)=C4C=CCCC43)=CC2CC1
InChIInChI=1S/C36H45N/c1-2-7-28-23-31(17-14-25(28)6-1)34-19-18-33(35-10-3-4-11-36(34)35)27-15-12-26(13-16-27)29-8-5-9-30(22-29)32-20-21-37-24-32/h1,3,6,9-10,12,15,21,23,25,28-29,32,34,36H,2,4-5,7-8,11,13-14,16-20,22,24H2/t25?,28?,29-,32?,34?,36?/m0/s1
InChIKeyAQMVVMFVWXOBPG-DFGZYLIZSA-N
MW491.76 g/mol
LogP9.43
Rot. Bonds4

About 3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole

3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole (PubChem CID 88530097) has the molecular formula C36H45N and a molecular weight of 491.76 g/mol. Its IUPAC name is 3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole
PubChem CID88530097
Molecular FormulaC36H45N
Molecular Weight491.76 g/mol
Exact Mass491.36
IUPAC Name3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole
SMILESC1=CC2CCC(C3CCC(C4=CC=C([C@H]5CCC=C(C6CC=NC6)C5)CC4)=C4C=CCCC43)=CC2CC1
InChIInChI=1S/C36H45N/c1-2-7-28-23-31(17-14-25(28)6-1)34-19-18-33(35-10-3-4-11-36(34)35)27-15-12-26(13-16-27)29-8-5-9-30(22-29)32-20-21-37-24-32/h1,3,6,9-10,12,15,21,23,25,28-29,32,34,36H,2,4-5,7-8,11,13-14,16-20,22,24H2/t25?,28?,29-,32?,34?,36?/m0/s1
InChIKeyAQMVVMFVWXOBPG-DFGZYLIZSA-N
XLogP9.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.76
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole (CID 88530097) is 3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole is C1=CC2CCC(C3CCC(C4=CC=C([C@H]5CCC=C(C6CC=NC6)C5)CC4)=C4C=CCCC43)=CC2CC1.
What is the InChIKey of 3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole?
The InChIKey is AQMVVMFVWXOBPG-DFGZYLIZSA-N. The full InChI is InChI=1S/C36H45N/c1-2-7-28-23-31(17-14-25(28)6-1)34-19-18-33(35-10-3-4-11-36(34)35)27-15-12-26(13-16-27)29-8-5-9-30(22-29)32-20-21-37-24-32/h1,3,6,9-10,12,15,21,23,25,28-29,32,34,36H,2,4-5,7-8,11,13-14,16-20,22,24H2/t25?,28?,29-,32?,34?,36?/m0/s1.
What are the key properties of 3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole?
3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole has a molecular weight of 491.76 g/mol, XLogP of 9.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-5-[4-[4-(3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]cyclohexen-1-yl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 88530097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).