(1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine

C39H60N8O — CID 171624016

IUPAC(1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine
SMILESC/C=C(\C)NCC(CC)N(C)C.C/C=C/C=C\C=N\C.C=CC(=C)Nc1ncc2c(n1)N(c1ccccn1)C1CC(C)(CC)OC[C@]21C
InChIInChI=1S/C22H27N5O.C10H22N2.C7H11N/c1-6-15(3)25-20-24-13-16-19(26-20)27(18-10-8-9-11-23-18)17-12-21(4,7-2)28-14-22(16,17)5;1-6-9(3)11-8-10(7-2)12(4)5;1-3-4-5-6-7-8-2/h6,8-11,13,17H,1,3,7,12,14H2,2,4-5H3,(H,24,25,26);6,10-11H,7-8H2,1-5H3;3-7H,1-2H3/b;9-6+;4-3+,6-5-,8-7+/t17?,21?,22-;;/m1../s1
InChIKeyRECMGOCEWXEIBV-MVHXNWMASA-N
MW656.96 g/mol
LogP8.01
Rot. Bonds12

About (1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine

(1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine (PubChem CID 171624016) has the molecular formula C39H60N8O and a molecular weight of 656.96 g/mol. Its IUPAC name is (1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine
PubChem CID171624016
Molecular FormulaC39H60N8O
Molecular Weight656.96 g/mol
Exact Mass656.49
IUPAC Name(1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine
SMILESC/C=C(\C)NCC(CC)N(C)C.C/C=C/C=C\C=N\C.C=CC(=C)Nc1ncc2c(n1)N(c1ccccn1)C1CC(C)(CC)OC[C@]21C
InChIInChI=1S/C22H27N5O.C10H22N2.C7H11N/c1-6-15(3)25-20-24-13-16-19(26-20)27(18-10-8-9-11-23-18)17-12-21(4,7-2)28-14-22(16,17)5;1-6-9(3)11-8-10(7-2)12(4)5;1-3-4-5-6-7-8-2/h6,8-11,13,17H,1,3,7,12,14H2,2,4-5H3,(H,24,25,26);6,10-11H,7-8H2,1-5H3;3-7H,1-2H3/b;9-6+;4-3+,6-5-,8-7+/t17?,21?,22-;;/m1../s1
InChIKeyRECMGOCEWXEIBV-MVHXNWMASA-N
XLogP8.01
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.96
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine?
The IUPAC name of (1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine (CID 171624016) is (1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine.
What is the SMILES notation for (1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine?
The canonical SMILES for (1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine is C/C=C(\C)NCC(CC)N(C)C.C/C=C/C=C\C=N\C.C=CC(=C)Nc1ncc2c(n1)N(c1ccccn1)C1CC(C)(CC)OC[C@]21C.
What is the InChIKey of (1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine?
The InChIKey is RECMGOCEWXEIBV-MVHXNWMASA-N. The full InChI is InChI=1S/C22H27N5O.C10H22N2.C7H11N/c1-6-15(3)25-20-24-13-16-19(26-20)27(18-10-8-9-11-23-18)17-12-21(4,7-2)28-14-22(16,17)5;1-6-9(3)11-8-10(7-2)12(4)5;1-3-4-5-6-7-8-2/h6,8-11,13,17H,1,3,7,12,14H2,2,4-5H3,(H,24,25,26);6,10-11H,7-8H2,1-5H3;3-7H,1-2H3/b;9-6+;4-3+,6-5-,8-7+/t17?,21?,22-;;/m1../s1.
What are the key properties of (1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine?
(1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine has a molecular weight of 656.96 g/mol, XLogP of 8.01, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-buta-1,3-dien-2-yl-11-ethyl-1,11-dimethyl-8-pyridin-2-yl-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine;1-N-[(E)-but-2-en-2-yl]-2-N,2-N-dimethylbutane-1,2-diamine;(2Z,4E)-N-methylhexa-2,4-dien-1-imine is sourced from PubChem (CID 171624016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).