(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine

C25H35N5O — CID 143673725

IUPAC(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine
SMILESC/C=C1/C=C/C=C/C(N)=N\c2ccc(N3CCN(C)CC3)c(c2)COC/C=C\CN1C
InChIInChI=1S/C25H35N5O/c1-4-23-9-5-6-10-25(26)27-22-11-12-24(30-16-14-28(2)15-17-30)21(19-22)20-31-18-8-7-13-29(23)3/h4-12,19H,13-18,20H2,1-3H3,(H2,26,27)/b8-7-,9-5+,10-6+,23-4-
InChIKeyJPPOTVNVDQVFCN-SGRSDAOGSA-N
MW421.59 g/mol
LogP3.46
Rot. Bonds1

About (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine

(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine (PubChem CID 143673725) has the molecular formula C25H35N5O and a molecular weight of 421.59 g/mol. Its IUPAC name is (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine.

Molecular Properties

Compound Name(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine
PubChem CID143673725
Molecular FormulaC25H35N5O
Molecular Weight421.59 g/mol
Exact Mass421.28
IUPAC Name(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine
SMILESC/C=C1/C=C/C=C/C(N)=N\c2ccc(N3CCN(C)CC3)c(c2)COC/C=C\CN1C
InChIInChI=1S/C25H35N5O/c1-4-23-9-5-6-10-25(26)27-22-11-12-24(30-16-14-28(2)15-17-30)21(19-22)20-31-18-8-7-13-29(23)3/h4-12,19H,13-18,20H2,1-3H3,(H2,26,27)/b8-7-,9-5+,10-6+,23-4-
InChIKeyJPPOTVNVDQVFCN-SGRSDAOGSA-N
XLogP3.46
TPSA57.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine?
The IUPAC name of (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine (CID 143673725) is (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine.
What is the SMILES notation for (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine?
The canonical SMILES for (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine is C/C=C1/C=C/C=C/C(N)=N\c2ccc(N3CCN(C)CC3)c(c2)COC/C=C\CN1C.
What is the InChIKey of (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine?
The InChIKey is JPPOTVNVDQVFCN-SGRSDAOGSA-N. The full InChI is InChI=1S/C25H35N5O/c1-4-23-9-5-6-10-25(26)27-22-11-12-24(30-16-14-28(2)15-17-30)21(19-22)20-31-18-8-7-13-29(23)3/h4-12,19H,13-18,20H2,1-3H3,(H2,26,27)/b8-7-,9-5+,10-6+,23-4-.
What are the key properties of (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine?
(4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine has a molecular weight of 421.59 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8Z,11Z)-8-ethylidene-9-methyl-17-(4-methylpiperazin-1-yl)-14-oxa-2,9-diazabicyclo[14.3.1]icosa-1(20),2,4,6,11,16,18-heptaen-3-amine is sourced from PubChem (CID 143673725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).