(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

C30H48N4O2 — CID 145499040

IUPAC(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
SMILESCC/C=C1\C(C2CC2)NCC(C)CCc2cccc(c2CCC)CCCNC(=O)CNC(=O)CN1C
InChIInChI=1S/C30H48N4O2/c1-5-9-26-23-11-7-12-24(26)15-14-22(3)19-33-30(25-16-17-25)27(10-6-2)34(4)21-29(36)32-20-28(35)31-18-8-13-23/h7,10-12,22,25,30,33H,5-6,8-9,13-21H2,1-4H3,(H,31,35)(H,32,36)/b27-10+
InChIKeyQXKCHZHALTUQCQ-YPXUMCKCSA-N
MW496.74 g/mol
LogP3.98
Rot. Bonds4

About (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

(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 (PubChem CID 145499040) has the molecular formula C30H48N4O2 and a molecular weight of 496.74 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID145499040
Molecular FormulaC30H48N4O2
Molecular Weight496.74 g/mol
Exact Mass496.38
IUPAC Name(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
SMILESCC/C=C1\C(C2CC2)NCC(C)CCc2cccc(c2CCC)CCCNC(=O)CNC(=O)CN1C
InChIInChI=1S/C30H48N4O2/c1-5-9-26-23-11-7-12-24(26)15-14-22(3)19-33-30(25-16-17-25)27(10-6-2)34(4)21-29(36)32-20-28(35)31-18-8-13-23/h7,10-12,22,25,30,33H,5-6,8-9,13-21H2,1-4H3,(H,31,35)(H,32,36)/b27-10+
InChIKeyQXKCHZHALTUQCQ-YPXUMCKCSA-N
XLogP3.98
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.74
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 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;2-methylpropane
CID 145499039
(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
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
(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-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
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
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-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
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
(7R,10R,16R)-13-cyclohexyl-10,11-dimethyl-7-(2-methylpropyl)-24-oxa-5,8,11,14-tetrazatricyclo[14.6.2.019,23]tetracosa-1(23),19,21-triene-6,9,12-trione
CID 134444017

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC/C=C1\C(C2CC2)NCC(C)CCc2cccc(c2CCC)CCCNC(=O)CNC(=O)CN1C.
What is the InChIKey of (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?
The InChIKey is QXKCHZHALTUQCQ-YPXUMCKCSA-N. The full InChI is InChI=1S/C30H48N4O2/c1-5-9-26-23-11-7-12-24(26)15-14-22(3)19-33-30(25-16-17-25)27(10-6-2)34(4)21-29(36)32-20-28(35)31-18-8-13-23/h7,10-12,22,25,30,33H,5-6,8-9,13-21H2,1-4H3,(H,31,35)(H,32,36)/b27-10+.
What are the key properties of (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?
(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 has a molecular weight of 496.74 g/mol, XLogP of 3.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 145499040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).