(7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane

C36H59N5O4 — CID 143642940

IUPAC(7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane
SMILESCC/C=C1\CNCCOc2ccccc2CC(C)CNC(=O)C(CC2CC2)NC(=O)CN1.CCC.CN.Cc1cccc(O)c1
InChIInChI=1S/C25H38N4O3.C7H8O.C3H8.CH5N/c1-3-6-21-16-26-11-12-32-23-8-5-4-7-20(23)13-18(2)15-28-25(31)22(14-19-9-10-19)29-24(30)17-27-21;1-6-3-2-4-7(8)5-6;1-3-2;1-2/h4-8,18-19,22,26-27H,3,9-17H2,1-2H3,(H,28,31)(H,29,30);2-5,8H,1H3;3H2,1-2H3;2H2,1H3/b21-6+;;;
InChIKeyOSAKDIQUDOCKBS-OEHBVTDJSA-N
MW625.90 g/mol
LogP4.82
Rot. Bonds3

About (7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane

(7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane (PubChem CID 143642940) has the molecular formula C36H59N5O4 and a molecular weight of 625.90 g/mol. Its IUPAC name is (7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane.

Molecular Properties

Compound Name(7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane
PubChem CID143642940
Molecular FormulaC36H59N5O4
Molecular Weight625.90 g/mol
Exact Mass625.46
IUPAC Name(7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane
SMILESCC/C=C1\CNCCOc2ccccc2CC(C)CNC(=O)C(CC2CC2)NC(=O)CN1.CCC.CN.Cc1cccc(O)c1
InChIInChI=1S/C25H38N4O3.C7H8O.C3H8.CH5N/c1-3-6-21-16-26-11-12-32-23-8-5-4-7-20(23)13-18(2)15-28-25(31)22(14-19-9-10-19)29-24(30)17-27-21;1-6-3-2-4-7(8)5-6;1-3-2;1-2/h4-8,18-19,22,26-27H,3,9-17H2,1-2H3,(H,28,31)(H,29,30);2-5,8H,1H3;3H2,1-2H3;2H2,1H3/b21-6+;;;
InChIKeyOSAKDIQUDOCKBS-OEHBVTDJSA-N
XLogP4.82
TPSA137.74 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.90
LogP ≤ 54.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(7E)-12-(cyclopropylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
CID 143643133
12-(cyclopropylmethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 142974278
(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(3-iodophenyl)methyl]-16-methyl-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 66596104
12-(aminomethyl)-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione;1-methyl-3-(trifluoromethyl)benzene;propane
CID 143642952
(4S)-12-ethyl-4,16-dimethyl-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
CID 143642866
2-fluoro-4-methyl-1-propylbenzene;(4S)-4-methyl-12-(piperidin-1-ylmethyl)-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;propane
CID 143643089
2-[[(6S,9S,12S)-16-methyl-7,10,13-trioxo-9-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
CID 11181210
12-[(dimethylamino)methyl]-7-methylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione
CID 143642889
(9R,12R)-6-cyclopropyl-12-[(4-fluorophenyl)methyl]-8,9,16-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 89473243
2-[[(6R,9R,12S)-6-[(3-methylphenyl)methyl]-7,10,13-trioxo-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]guanidine
CID 89080324
10-cyclobutylidene-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,13-dione
CID 143643007
(6S,9S,12S)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-8-methyl-12-[(3-methylphenyl)methyl]-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 70953551

Frequently Asked Questions

What is the IUPAC name of (7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane?
The IUPAC name of (7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane (CID 143642940) is (7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane.
What is the SMILES notation for (7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane?
The canonical SMILES for (7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane is CC/C=C1\CNCCOc2ccccc2CC(C)CNC(=O)C(CC2CC2)NC(=O)CN1.CCC.CN.Cc1cccc(O)c1.
What is the InChIKey of (7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane?
The InChIKey is OSAKDIQUDOCKBS-OEHBVTDJSA-N. The full InChI is InChI=1S/C25H38N4O3.C7H8O.C3H8.CH5N/c1-3-6-21-16-26-11-12-32-23-8-5-4-7-20(23)13-18(2)15-28-25(31)22(14-19-9-10-19)29-24(30)17-27-21;1-6-3-2-4-7(8)5-6;1-3-2;1-2/h4-8,18-19,22,26-27H,3,9-17H2,1-2H3,(H,28,31)(H,29,30);2-5,8H,1H3;3H2,1-2H3;2H2,1H3/b21-6+;;;.
What are the key properties of (7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane?
(7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane has a molecular weight of 625.90 g/mol, XLogP of 4.82, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-12-(cyclopropylmethyl)-16-methyl-7-propylidene-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-10,13-dione;methanamine;3-methylphenol;propane is sourced from PubChem (CID 143642940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).