(4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine

C38H53N3 — CID 142511324

IUPAC(4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine
SMILESCC/N=C1/C=C(C2=C/CC3C=C(C)C(CC)C=C(\C(CC)=C/2)[C@@H]3C)N=C2/C=C\C(N3CCCCCC3)=C/CCC2C1
InChIInChI=1S/C38H53N3/c1-6-29-25-36-28(5)31(22-27(29)4)16-17-33(23-30(36)7-2)38-26-34(39-8-3)24-32-14-13-15-35(18-19-37(32)40-38)41-20-11-9-10-12-21-41/h15,17-19,22-23,25-26,28-29,31-32H,6-14,16,20-21,24H2,1-5H3/b19-18-,30-23-,33-17+,35-15+,39-34+/t28-,29?,31?,32?/m1/s1
InChIKeyNLZHQKZKIVIXLD-CUCMXZPPSA-N
MW551.86 g/mol
LogP9.73
Rot. Bonds5

About (4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine

(4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine (PubChem CID 142511324) has the molecular formula C38H53N3 and a molecular weight of 551.86 g/mol. Its IUPAC name is (4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine.

Molecular Properties

Compound Name(4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine
PubChem CID142511324
Molecular FormulaC38H53N3
Molecular Weight551.86 g/mol
Exact Mass551.42
IUPAC Name(4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine
SMILESCC/N=C1/C=C(C2=C/CC3C=C(C)C(CC)C=C(\C(CC)=C/2)[C@@H]3C)N=C2/C=C\C(N3CCCCCC3)=C/CCC2C1
InChIInChI=1S/C38H53N3/c1-6-29-25-36-28(5)31(22-27(29)4)16-17-33(23-30(36)7-2)38-26-34(39-8-3)24-32-14-13-15-35(18-19-37(32)40-38)41-20-11-9-10-12-21-41/h15,17-19,22-23,25-26,28-29,31-32H,6-14,16,20-21,24H2,1-5H3/b19-18-,30-23-,33-17+,35-15+,39-34+/t28-,29?,31?,32?/m1/s1
InChIKeyNLZHQKZKIVIXLD-CUCMXZPPSA-N
XLogP9.73
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine?
The IUPAC name of (4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine (CID 142511324) is (4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine.
What is the SMILES notation for (4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine?
The canonical SMILES for (4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine is CC/N=C1/C=C(C2=C/CC3C=C(C)C(CC)C=C(\C(CC)=C/2)[C@@H]3C)N=C2/C=C\C(N3CCCCCC3)=C/CCC2C1.
What is the InChIKey of (4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine?
The InChIKey is NLZHQKZKIVIXLD-CUCMXZPPSA-N. The full InChI is InChI=1S/C38H53N3/c1-6-29-25-36-28(5)31(22-27(29)4)16-17-33(23-30(36)7-2)38-26-34(39-8-3)24-32-14-13-15-35(18-19-37(32)40-38)41-20-11-9-10-12-21-41/h15,17-19,22-23,25-26,28-29,31-32H,6-14,16,20-21,24H2,1-5H3/b19-18-,30-23-,33-17+,35-15+,39-34+/t28-,29?,31?,32?/m1/s1.
What are the key properties of (4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine?
(4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine has a molecular weight of 551.86 g/mol, XLogP of 9.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-5-(azepan-1-yl)-10-[(2Z,4E,12R)-2,10-diethyl-9,12-dimethyl-4-bicyclo[5.4.1]dodeca-1(11),2,4,8-tetraenyl]-N-ethyl-9-azabicyclo[6.5.0]trideca-4,6,8,10-tetraen-12-imine is sourced from PubChem (CID 142511324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).