(6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene

C46H59N3 — CID 67951645

IUPAC(6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene
SMILESC/C1=C2/C=CCCC2C(C2=CC(C3=CCCC=C3)CCC2)CN(C2C=CC3C=CC=CC3C2)C/C(C2C=NC=C(C3CCN3)C2)=C\CC1C
InChIInChI=1S/C46H59N3/c1-32-19-20-39(40-26-41(29-47-28-40)46-23-24-48-46)30-49(42-22-21-35-13-6-7-14-37(35)27-42)31-45(44-18-9-8-17-43(44)33(32)2)38-16-10-15-36(25-38)34-11-4-3-5-12-34/h4,6-8,11-14,17,20-22,25,28-29,32,35-37,40,42,44-46,48H,3,5,9-10,15-16,18-19,23-24,26-27,30-31H2,1-2H3/b39-20+,43-33+
InChIKeyBBRXLCAXFMDFBL-KKASTPGTSA-N
MW654.00 g/mol
LogP10.18
Rot. Bonds5

About (6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene

(6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene (PubChem CID 67951645) has the molecular formula C46H59N3 and a molecular weight of 654.00 g/mol. Its IUPAC name is (6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene.

Molecular Properties

Compound Name(6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene
PubChem CID67951645
Molecular FormulaC46H59N3
Molecular Weight654.00 g/mol
Exact Mass653.47
IUPAC Name(6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene
SMILESC/C1=C2/C=CCCC2C(C2=CC(C3=CCCC=C3)CCC2)CN(C2C=CC3C=CC=CC3C2)C/C(C2C=NC=C(C3CCN3)C2)=C\CC1C
InChIInChI=1S/C46H59N3/c1-32-19-20-39(40-26-41(29-47-28-40)46-23-24-48-46)30-49(42-22-21-35-13-6-7-14-37(35)27-42)31-45(44-18-9-8-17-43(44)33(32)2)38-16-10-15-36(25-38)34-11-4-3-5-12-34/h4,6-8,11-14,17,20-22,25,28-29,32,35-37,40,42,44-46,48H,3,5,9-10,15-16,18-19,23-24,26-27,30-31H2,1-2H3/b39-20+,43-33+
InChIKeyBBRXLCAXFMDFBL-KKASTPGTSA-N
XLogP10.18
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.00
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene?
The IUPAC name of (6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene (CID 67951645) is (6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene.
What is the SMILES notation for (6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene?
The canonical SMILES for (6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene is C/C1=C2/C=CCCC2C(C2=CC(C3=CCCC=C3)CCC2)CN(C2C=CC3C=CC=CC3C2)C/C(C2C=NC=C(C3CCN3)C2)=C\CC1C.
What is the InChIKey of (6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene?
The InChIKey is BBRXLCAXFMDFBL-KKASTPGTSA-N. The full InChI is InChI=1S/C46H59N3/c1-32-19-20-39(40-26-41(29-47-28-40)46-23-24-48-46)30-49(42-22-21-35-13-6-7-14-37(35)27-42)31-45(44-18-9-8-17-43(44)33(32)2)38-16-10-15-36(25-38)34-11-4-3-5-12-34/h4,6-8,11-14,17,20-22,25,28-29,32,35-37,40,42,44-46,48H,3,5,9-10,15-16,18-19,23-24,26-27,30-31H2,1-2H3/b39-20+,43-33+.
What are the key properties of (6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene?
(6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene has a molecular weight of 654.00 g/mol, XLogP of 10.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,10E)-4-(1,2,4a,8a-tetrahydronaphthalen-2-yl)-6-[5-(azetidin-2-yl)-3,4-dihydropyridin-3-yl]-2-(3-cyclohexa-1,5-dien-1-ylcyclohexen-1-yl)-9,10-dimethyl-4-azabicyclo[9.4.0]pentadeca-6,10,12-triene is sourced from PubChem (CID 67951645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).