N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide

C26H38N4O — CID 134270441

IUPACN-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide
SMILESC=C(/C=C\CCNC)C1C=C2/C=C\C/N=C(/CCNC(=O)CC)NC(C)C2=C=CC1C
InChIInChI=1S/C26H38N4O/c1-6-26(31)29-17-14-25-28-16-9-11-22-18-24(19(2)10-7-8-15-27-5)20(3)12-13-23(22)21(4)30-25/h7,9-12,18,20-21,24,27H,2,6,8,14-17H2,1,3-5H3,(H,28,30)(H,29,31)/b10-7-,11-9-
InChIKeyBAIUNIZXSMHLQK-HDEMWOFXSA-N
MW422.62 g/mol
LogP3.84
Rot. Bonds9

About N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide

N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide (PubChem CID 134270441) has the molecular formula C26H38N4O and a molecular weight of 422.62 g/mol. Its IUPAC name is N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide.

Molecular Properties

Compound NameN-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide
PubChem CID134270441
Molecular FormulaC26H38N4O
Molecular Weight422.62 g/mol
Exact Mass422.30
IUPAC NameN-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide
SMILESC=C(/C=C\CCNC)C1C=C2/C=C\C/N=C(/CCNC(=O)CC)NC(C)C2=C=CC1C
InChIInChI=1S/C26H38N4O/c1-6-26(31)29-17-14-25-28-16-9-11-22-18-24(19(2)10-7-8-15-27-5)20(3)12-13-23(22)21(4)30-25/h7,9-12,18,20-21,24,27H,2,6,8,14-17H2,1,3-5H3,(H,28,30)(H,29,31)/b10-7-,11-9-
InChIKeyBAIUNIZXSMHLQK-HDEMWOFXSA-N
XLogP3.84
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.84
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 N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide?
The IUPAC name of N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide (CID 134270441) is N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide.
What is the SMILES notation for N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide?
The canonical SMILES for N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide is C=C(/C=C\CCNC)C1C=C2/C=C\C/N=C(/CCNC(=O)CC)NC(C)C2=C=CC1C.
What is the InChIKey of N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide?
The InChIKey is BAIUNIZXSMHLQK-HDEMWOFXSA-N. The full InChI is InChI=1S/C26H38N4O/c1-6-26(31)29-17-14-25-28-16-9-11-22-18-24(19(2)10-7-8-15-27-5)20(3)12-13-23(22)21(4)30-25/h7,9-12,18,20-21,24,27H,2,6,8,14-17H2,1,3-5H3,(H,28,30)(H,29,31)/b10-7-,11-9-.
What are the key properties of N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide?
N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide has a molecular weight of 422.62 g/mol, XLogP of 3.84, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(7Z)-2,12-dimethyl-11-[(3Z)-6-(methylamino)hexa-1,3-dien-2-yl]-3,5-diazabicyclo[7.5.0]tetradeca-1(14),4,7,9,13-pentaen-4-yl]ethyl]propanamide is sourced from PubChem (CID 134270441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).