CID 25182055

C32H39ClN4O4 — CID 25182055

IUPAC—
SMILESO=C1NC/C=C/c2ccccc2OCCNC2(CCCC2)C(=O)NC2(CCCC2)C(=O)N[C@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C32H39ClN4O4/c33-25-12-7-9-23(21-25)22-26-28(38)34-18-8-11-24-10-1-2-13-27(24)41-20-19-35-31(14-3-4-15-31)30(40)37-32(29(39)36-26)16-5-6-17-32/h1-2,7-13,21,26,35H,3-6,14-20,22H2,(H,34,38)(H,36,39)(H,37,40)/b11-8+/t26-/m0/s1
InChIKeyMTGASXKPLWBSEL-MLYOZINFSA-N
MW579.14 g/mol
LogP3.92
Rot. Bonds2

About CID 25182055

CID 25182055 (PubChem CID 25182055) has the molecular formula C32H39ClN4O4 and a molecular weight of 579.14 g/mol.

Molecular Properties

Compound NameCID 25182055
PubChem CID25182055
Molecular FormulaC32H39ClN4O4
Molecular Weight579.14 g/mol
Exact Mass578.27
IUPAC Name—
SMILESO=C1NC/C=C/c2ccccc2OCCNC2(CCCC2)C(=O)NC2(CCCC2)C(=O)N[C@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C32H39ClN4O4/c33-25-12-7-9-23(21-25)22-26-28(38)34-18-8-11-24-10-1-2-13-27(24)41-20-19-35-31(14-3-4-15-31)30(40)37-32(29(39)36-26)16-5-6-17-32/h1-2,7-13,21,26,35H,3-6,14-20,22H2,(H,34,38)(H,36,39)(H,37,40)/b11-8+/t26-/m0/s1
InChIKeyMTGASXKPLWBSEL-MLYOZINFSA-N
XLogP3.92
TPSA108.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.14
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(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
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
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)-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
(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
(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
(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
(6S,9S,12R)-12-[(4-chlorophenyl)methyl]-6-cyclohexyl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 90837148
(6R,9R,12S)-6-(naphthalen-2-ylmethyl)-9-propan-2-yl-12-propyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione
CID 91522730

Frequently Asked Questions

What is the IUPAC name of CID 25182055?
The IUPAC name of CID 25182055 (CID 25182055) is not available.
What is the SMILES notation for CID 25182055?
The canonical SMILES for CID 25182055 is O=C1NC/C=C/c2ccccc2OCCNC2(CCCC2)C(=O)NC2(CCCC2)C(=O)N[C@H]1Cc1cccc(Cl)c1.
What is the InChIKey of CID 25182055?
The InChIKey is MTGASXKPLWBSEL-MLYOZINFSA-N. The full InChI is InChI=1S/C32H39ClN4O4/c33-25-12-7-9-23(21-25)22-26-28(38)34-18-8-11-24-10-1-2-13-27(24)41-20-19-35-31(14-3-4-15-31)30(40)37-32(29(39)36-26)16-5-6-17-32/h1-2,7-13,21,26,35H,3-6,14-20,22H2,(H,34,38)(H,36,39)(H,37,40)/b11-8+/t26-/m0/s1.
What are the key properties of CID 25182055?
CID 25182055 has a molecular weight of 579.14 g/mol, XLogP of 3.92, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 25182055 is sourced from PubChem (CID 25182055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).