(11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid

C19H23N3O6 — CID 110164200

IUPAC(11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC(=O)C2(CCCC2)N1
InChIInChI=1S/C19H23N3O6/c23-15-11-13(17(25)26)21-16(24)12-5-1-2-6-14(12)28-10-9-20-18(27)19(22-15)7-3-4-8-19/h1-2,5-6,13H,3-4,7-11H2,(H,20,27)(H,21,24)(H,22,23)(H,25,26)/t13-/m0/s1
InChIKeyIQVNSPHFNHXYDS-ZDUSSCGKSA-N
MW389.41 g/mol
LogP0.20
Rot. Bonds1

About (11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid

(11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid (PubChem CID 110164200) has the molecular formula C19H23N3O6 and a molecular weight of 389.41 g/mol. Its IUPAC name is (11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid.

Molecular Properties

Compound Name(11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid
PubChem CID110164200
Molecular FormulaC19H23N3O6
Molecular Weight389.41 g/mol
Exact Mass389.16
IUPAC Name(11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid
SMILESO=C1C[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC(=O)C2(CCCC2)N1
InChIInChI=1S/C19H23N3O6/c23-15-11-13(17(25)26)21-16(24)12-5-1-2-6-14(12)28-10-9-20-18(27)19(22-15)7-3-4-8-19/h1-2,5-6,13H,3-4,7-11H2,(H,20,27)(H,21,24)(H,22,23)(H,25,26)/t13-/m0/s1
InChIKeyIQVNSPHFNHXYDS-ZDUSSCGKSA-N
XLogP0.20
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7R,14S)-N-[4-(dimethylamino)butyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133076031
(7R,14S)-N-(3-methoxypropyl)-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133077365
(7R,14S)-14-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-6,9,12,16-tetrone
CID 133079960
(7R,14S)-N-[2-(4-methoxyphenoxy)ethyl]-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133076867
(7S,12S)-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 133067797
(7R,12S)-7-benzyl-6,9,14-trioxo-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxylic acid
CID 110062470
(7R,14S)-6,9,12,16-tetraoxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclohexane]-14-carboxamide
CID 133075903
(8S,15S)-8-benzyl-N-[2-(4-methoxyphenyl)ethyl]-7,10,13,17-tetraoxospiro[2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-11,1'-cyclopentane]-15-carboxamide
CID 133077314
(8S,15S)-8-benzyl-N-[2-(2,4-dimethylphenoxy)ethyl]-7,10,13,17-tetraoxospiro[2-oxa-6,9,12,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-11,1'-cyclohexane]-15-carboxamide
CID 133078693
(8S,13S)-8-[(1R)-1-hydroxyethyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133080286
(13S)-9-methyl-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxylic acid
CID 133076474
(4S,7R,14S)-4-methyl-N-(2-morpholin-4-ylethyl)-6,9,12,16-tetraoxo-7-propan-2-ylspiro[2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-10,1'-cyclopentane]-14-carboxamide
CID 133076708

Frequently Asked Questions

What is the IUPAC name of (11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid?
The IUPAC name of (11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid (CID 110164200) is (11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid.
What is the SMILES notation for (11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid?
The canonical SMILES for (11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid is O=C1C[C@@H](C(=O)O)NC(=O)c2ccccc2OCCNC(=O)C2(CCCC2)N1.
What is the InChIKey of (11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid?
The InChIKey is IQVNSPHFNHXYDS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H23N3O6/c23-15-11-13(17(25)26)21-16(24)12-5-1-2-6-14(12)28-10-9-20-18(27)19(22-15)7-3-4-8-19/h1-2,5-6,13H,3-4,7-11H2,(H,20,27)(H,21,24)(H,22,23)(H,25,26)/t13-/m0/s1.
What are the key properties of (11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid?
(11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid has a molecular weight of 389.41 g/mol, XLogP of 0.20, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-6,9,13-trioxospiro[2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,1'-cyclopentane]-11-carboxylic acid is sourced from PubChem (CID 110164200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).