(13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one

C26H43N4OP — CID 145499049

IUPAC(13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one
SMILESCC/C=C1\C(C2CC2)NC(C)CCc2ccccc2CCCNC(=O)CNPCCN1C
InChIInChI=1S/C26H43N4OP/c1-4-8-24-26(23-14-15-23)29-20(2)12-13-22-10-6-5-9-21(22)11-7-16-27-25(31)19-28-32-18-17-30(24)3/h5-6,8-10,20,23,26,28-29,32H,4,7,11-19H2,1-3H3,(H,27,31)/b24-8+
InChIKeyBTUAFXJNDDVLPV-KTZMUZOWSA-N
MW458.63 g/mol
LogP3.85
Rot. Bonds2

About (13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one

(13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one (PubChem CID 145499049) has the molecular formula C26H43N4OP and a molecular weight of 458.63 g/mol. Its IUPAC name is (13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one.

Molecular Properties

Compound Name(13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one
PubChem CID145499049
Molecular FormulaC26H43N4OP
Molecular Weight458.63 g/mol
Exact Mass458.32
IUPAC Name(13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one
SMILESCC/C=C1\C(C2CC2)NC(C)CCc2ccccc2CCCNC(=O)CNPCCN1C
InChIInChI=1S/C26H43N4OP/c1-4-8-24-26(23-14-15-23)29-20(2)12-13-22-10-6-5-9-21(22)11-7-16-27-25(31)19-28-32-18-17-30(24)3/h5-6,8-10,20,23,26,28-29,32H,4,7,11-19H2,1-3H3,(H,27,31)/b24-8+
InChIKeyBTUAFXJNDDVLPV-KTZMUZOWSA-N
XLogP3.85
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one with MolForge

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Related Compounds

(12E)-13-cyclopropyl-11,16-dimethyl-23-propyl-12-propylidene-5,8,11,14-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-6,9-dione
CID 145499040
(12E)-13-cyclopropyl-11,16-dimethyl-23-propyl-12-propylidene-5,8,11,14-tetrazabicyclo[17.3.1]tricosa-1(23),19,21-triene-6,9-dione;2-methylpropane
CID 145499039
13-cyclopropyl-11-methyl-25-oxa-5,8,11,14-tetrazatricyclo[14.7.2.020,24]pentacosa-1(23),20(24),21-triene-6,9,12-trione
CID 143168394
6-cyclopropyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethane;1-fluoro-4-methylbenzene
CID 143168913
(7E)-6-cyclopropyl-22-ethyl-8-methyl-7-pentylidene-2-oxa-5,8,11,14,19-pentazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
CID 145499074
6-cyclopropyl-3,3,8-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethane;1-fluoro-4-methylbenzene
CID 145499064
(3R)-3,8-dimethyl-6-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-fluoro-4-methylbenzene
CID 143168387
6-cyclopropyl-7,22-diethyl-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(18),19,21-triene-10,13-dione
CID 145498861
13-cyclopropyl-10-(2-hydroxypropan-2-yl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;toluene
CID 143377193
13-cyclopropyl-10-(hydroxymethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione;1-fluoro-4-methylbenzene
CID 143377152
6-cyclopropyl-9-(1-hydroxyethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;ethylbenzene
CID 143377311
13-cyclohexyl-10-(1-hydroxyethyl)-11-methyl-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,12-dione;ethylbenzene;formaldehyde
CID 143377107

Frequently Asked Questions

What is the IUPAC name of (13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one?
The IUPAC name of (13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one (CID 145499049) is (13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one.
What is the SMILES notation for (13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one?
The canonical SMILES for (13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one is CC/C=C1\C(C2CC2)NC(C)CCc2ccccc2CCCNC(=O)CNPCCN1C.
What is the InChIKey of (13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one?
The InChIKey is BTUAFXJNDDVLPV-KTZMUZOWSA-N. The full InChI is InChI=1S/C26H43N4OP/c1-4-8-24-26(23-14-15-23)29-20(2)12-13-22-10-6-5-9-21(22)11-7-16-27-25(31)19-28-32-18-17-30(24)3/h5-6,8-10,20,23,26,28-29,32H,4,7,11-19H2,1-3H3,(H,27,31)/b24-8+.
What are the key properties of (13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one?
(13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one has a molecular weight of 458.63 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-14-cyclopropyl-12,16-dimethyl-13-propylidene-5,8,12,15-tetraza-9-phosphabicyclo[17.4.0]tricosa-1(23),19,21-trien-6-one is sourced from PubChem (CID 145499049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).