(3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine

C24H36N4 — CID 155070612

IUPAC(3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine
SMILESC=C(/C=C\CCNC)C1C=C2/C=C\C/N=C(/CCNC)NC(C)C2=C=CC1C
InChIInChI=1S/C24H36N4/c1-18(9-6-7-14-25-4)23-17-21-10-8-15-27-24(13-16-26-5)28-20(3)22(21)12-11-19(23)2/h6,8-11,17,19-20,23,25-26H,1,7,13-16H2,2-5H3,(H,27,28)/b9-6-,10-8-
InChIKeyGYVLRIXOLGRBKG-PTKGMRGESA-N
MW380.58 g/mol
LogP3.54
Rot. Bonds8

About (3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine

(3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine (PubChem CID 155070612) has the molecular formula C24H36N4 and a molecular weight of 380.58 g/mol. Its IUPAC name is (3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine
PubChem CID155070612
Molecular FormulaC24H36N4
Molecular Weight380.58 g/mol
Exact Mass380.29
IUPAC Name(3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine
SMILESC=C(/C=C\CCNC)C1C=C2/C=C\C/N=C(/CCNC)NC(C)C2=C=CC1C
InChIInChI=1S/C24H36N4/c1-18(9-6-7-14-25-4)23-17-21-10-8-15-27-24(13-16-26-5)28-20(3)22(21)12-11-19(23)2/h6,8-11,17,19-20,23,25-26H,1,7,13-16H2,2-5H3,(H,27,28)/b9-6-,10-8-
InChIKeyGYVLRIXOLGRBKG-PTKGMRGESA-N
XLogP3.54
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine?
The IUPAC name of (3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine (CID 155070612) is (3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine.
What is the SMILES notation for (3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine?
The canonical SMILES for (3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine is C=C(/C=C\CCNC)C1C=C2/C=C\C/N=C(/CCNC)NC(C)C2=C=CC1C.
What is the InChIKey of (3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine?
The InChIKey is GYVLRIXOLGRBKG-PTKGMRGESA-N. The full InChI is InChI=1S/C24H36N4/c1-18(9-6-7-14-25-4)23-17-21-10-8-15-27-24(13-16-26-5)28-20(3)22(21)12-11-19(23)2/h6,8-11,17,19-20,23,25-26H,1,7,13-16H2,2-5H3,(H,27,28)/b9-6-,10-8-.
What are the key properties of (3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine?
(3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine has a molecular weight of 380.58 g/mol, XLogP of 3.54, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-[(7Z)-2,12-dimethyl-4-[2-(methylamino)ethyl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-11-yl]-N-methylhexa-3,5-dien-1-amine is sourced from PubChem (CID 155070612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).