(6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine

C58H77N3 — CID 174354259

IUPAC(6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine
SMILES[H]/N=C1\C=CCC\C1=C1/CCC=CC1CC1C/C=C/C[C@@H](C2C=CC(C3/C=C\C4C=CC5C=CC(C6C=CC=C7CCC=CC76)NC(C5)[C@H]4C(C)[C@H](C)C3)CN=C2)[C@@H](C)[C@H](C)C1
InChIInChI=1S/C58H77N3/c1-38-32-43(34-47-16-7-10-20-52(47)53-21-11-12-23-55(53)59)14-5-8-18-50(40(38)3)49-30-29-48(36-60-37-49)46-28-27-45-26-24-42-25-31-56(54-22-13-17-44-15-6-9-19-51(44)54)61-57(35-42)58(45)41(4)39(2)33-46/h5,7-9,12-13,16-17,19,22-31,37-43,45-51,54,56-59,61H,6,10-11,14-15,18,20-21,32-36H2,1-4H3/b8-5+,28-27-,53-52-,59-55+/t38-,39-,40+,41?,42?,43?,45?,46?,47?,48?,49?,50-,51?,54?,56?,57?,58+/m1/s1
InChIKeyGLEKLOTZDZMSKA-IUACQOHMSA-N
MW816.27 g/mol
LogP13.76
Rot. Bonds5

About (6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine

(6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine (PubChem CID 174354259) has the molecular formula C58H77N3 and a molecular weight of 816.27 g/mol. Its IUPAC name is (6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine
PubChem CID174354259
Molecular FormulaC58H77N3
Molecular Weight816.27 g/mol
Exact Mass815.61
IUPAC Name(6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine
SMILES[H]/N=C1\C=CCC\C1=C1/CCC=CC1CC1C/C=C/C[C@@H](C2C=CC(C3/C=C\C4C=CC5C=CC(C6C=CC=C7CCC=CC76)NC(C5)[C@H]4C(C)[C@H](C)C3)CN=C2)[C@@H](C)[C@H](C)C1
InChIInChI=1S/C58H77N3/c1-38-32-43(34-47-16-7-10-20-52(47)53-21-11-12-23-55(53)59)14-5-8-18-50(40(38)3)49-30-29-48(36-60-37-49)46-28-27-45-26-24-42-25-31-56(54-22-13-17-44-15-6-9-19-51(44)54)61-57(35-42)58(45)41(4)39(2)33-46/h5,7-9,12-13,16-17,19,22-31,37-43,45-51,54,56-59,61H,6,10-11,14-15,18,20-21,32-36H2,1-4H3/b8-5+,28-27-,53-52-,59-55+/t38-,39-,40+,41?,42?,43?,45?,46?,47?,48?,49?,50-,51?,54?,56?,57?,58+/m1/s1
InChIKeyGLEKLOTZDZMSKA-IUACQOHMSA-N
XLogP13.76
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.27
LogP ≤ 513.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine?
The IUPAC name of (6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine (CID 174354259) is (6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine.
What is the SMILES notation for (6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine?
The canonical SMILES for (6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine is [H]/N=C1\C=CCC\C1=C1/CCC=CC1CC1C/C=C/C[C@@H](C2C=CC(C3/C=C\C4C=CC5C=CC(C6C=CC=C7CCC=CC76)NC(C5)[C@H]4C(C)[C@H](C)C3)CN=C2)[C@@H](C)[C@H](C)C1.
What is the InChIKey of (6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine?
The InChIKey is GLEKLOTZDZMSKA-IUACQOHMSA-N. The full InChI is InChI=1S/C58H77N3/c1-38-32-43(34-47-16-7-10-20-52(47)53-21-11-12-23-55(53)59)14-5-8-18-50(40(38)3)49-30-29-48(36-60-37-49)46-28-27-45-26-24-42-25-31-56(54-22-13-17-44-15-6-9-19-51(44)54)61-57(35-42)58(45)41(4)39(2)33-46/h5,7-9,12-13,16-17,19,22-31,37-43,45-51,54,56-59,61H,6,10-11,14-15,18,20-21,32-36H2,1-4H3/b8-5+,28-27-,53-52-,59-55+/t38-,39-,40+,41?,42?,43?,45?,46?,47?,48?,49?,50-,51?,54?,56?,57?,58+/m1/s1.
What are the key properties of (6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine?
(6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine has a molecular weight of 816.27 g/mol, XLogP of 13.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[2-[[(3E,6R,7S,8R)-6-[3-[(2S,4R,7Z)-15-(1,5,6,8a-tetrahydronaphthalen-1-yl)-3,4-dimethyl-16-azatricyclo[10.4.1.02,9]heptadeca-7,10,13-trien-6-yl]-3,6-dihydro-2H-azepin-6-yl]-7,8-dimethylcyclonon-3-en-1-yl]methyl]cyclohex-3-en-1-ylidene]cyclohex-2-en-1-imine is sourced from PubChem (CID 174354259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).