1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione

C34H47ClN4O4 — CID 143168483

IUPAC1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
SMILESCC(C)CC1NCCOc2ccccc2/C=C/CNC(=O)C(C)NC(=O)C2(CCCC2)NC1=O.CCc1cccc(Cl)c1
InChIInChI=1S/C26H38N4O4.C8H9Cl/c1-18(2)17-21-24(32)30-26(12-6-7-13-26)25(33)29-19(3)23(31)28-14-8-10-20-9-4-5-11-22(20)34-16-15-27-21;1-2-7-4-3-5-8(9)6-7/h4-5,8-11,18-19,21,27H,6-7,12-17H2,1-3H3,(H,28,31)(H,29,33)(H,30,32);3-6H,2H2,1H3/b10-8+;
InChIKeyMFGQVKYBRLKXQE-VRTOBVRTSA-N
MW611.23 g/mol
LogP5.05
Rot. Bonds3

About 1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione

1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione (PubChem CID 143168483) has the molecular formula C34H47ClN4O4 and a molecular weight of 611.23 g/mol. Its IUPAC name is 1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione.

Molecular Properties

Compound Name1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
PubChem CID143168483
Molecular FormulaC34H47ClN4O4
Molecular Weight611.23 g/mol
Exact Mass610.33
IUPAC Name1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
SMILESCC(C)CC1NCCOc2ccccc2/C=C/CNC(=O)C(C)NC(=O)C2(CCCC2)NC1=O.CCc1cccc(Cl)c1
InChIInChI=1S/C26H38N4O4.C8H9Cl/c1-18(2)17-21-24(32)30-26(12-6-7-13-26)25(33)29-19(3)23(31)28-14-8-10-20-9-4-5-11-22(20)34-16-15-27-21;1-2-7-4-3-5-8(9)6-7/h4-5,8-11,18-19,21,27H,6-7,12-17H2,1-3H3,(H,28,31)(H,29,33)(H,30,32);3-6H,2H2,1H3/b10-8+;
InChIKeyMFGQVKYBRLKXQE-VRTOBVRTSA-N
XLogP5.05
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.23
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione with MolForge

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Related Compounds

(16E)-12-[2-(3-chlorophenyl)ethyl]-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclohexane]-7,10,13-trione
CID 143168453
(6S,12S,16Z)-6-(2-methylpropyl)-12-(2-phenylethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
CID 134154955
CID 25182055
CID 25182055
(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-6-[(2-methoxyphenyl)methyl]spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
CID 134151524
(9S,12S)-12-[(3-chlorophenyl)methyl]-8,9-dimethylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-6,1'-cyclopentane]-7,10,13-trione
CID 90964590
2-[[(6S,12S,16Z)-12-[(4-chlorophenyl)methyl]-7,10,13-trioxospiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-6-yl]methyl]benzonitrile
CID 134134099
(6S,12S,16Z)-6-[(2S)-butan-2-yl]-12-(thiophen-3-ylmethyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione
CID 134132519
(15S,19E)-15-[(3-chlorophenyl)methyl]-6,6-dimethyl-2-oxa-5,8,14,17-tetrazabicyclo[19.4.0]pentacosa-1(25),19,21,23-tetraene-7,13,16-trione
CID 134456912
(6S,12S,16Z)-12-benzyl-6-propan-2-ylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,3'-oxolane]-7,10,13-trione
CID 134142433
(6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)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;(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)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;(6R,9R,12S)-12-(cyclopropylmethyl)-6-[(4-hydroxyphenyl)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;(6R,9R,12S,16E)-6-[(4-hydroxyphenyl)methyl]-12-(2-methylpropyl)-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 159049140
(3R,6S,12S)-6-[(2S)-butan-2-yl]-12-[(3-chlorophenyl)methyl]-3-methylspiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-9,1'-cyclopentane]-7,10,13-trione
CID 134132670
(8S,20R)-8-[(2S)-butan-2-yl]-20-[(3-chlorophenyl)methyl]-12-oxa-6,9,18,21-tetrazaspiro[4.17]docosane-7,19,22-trione
CID 134143693

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
The IUPAC name of 1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione (CID 143168483) is 1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione.
What is the SMILES notation for 1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
The canonical SMILES for 1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione is CC(C)CC1NCCOc2ccccc2/C=C/CNC(=O)C(C)NC(=O)C2(CCCC2)NC1=O.CCc1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
The InChIKey is MFGQVKYBRLKXQE-VRTOBVRTSA-N. The full InChI is InChI=1S/C26H38N4O4.C8H9Cl/c1-18(2)17-21-24(32)30-26(12-6-7-13-26)25(33)29-19(3)23(31)28-14-8-10-20-9-4-5-11-22(20)34-16-15-27-21;1-2-7-4-3-5-8(9)6-7/h4-5,8-11,18-19,21,27H,6-7,12-17H2,1-3H3,(H,28,31)(H,29,33)(H,30,32);3-6H,2H2,1H3/b10-8+;.
What are the key properties of 1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione?
1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione has a molecular weight of 611.23 g/mol, XLogP of 5.05, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethylbenzene;(16E)-12-methyl-6-(2-methylpropyl)spiro[2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-9,1'-cyclopentane]-7,10,13-trione is sourced from PubChem (CID 143168483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).