(2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride

C19H21ClN2O4 — CID 24898420

IUPAC(2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@]12CO[C@@]3(O)[C@H]1CCN1CC[C@H]3[C@@H]1c1c2[nH]c2ccccc12
InChIInChI=1S/C19H20N2O4.ClH/c22-17(23)18-9-25-19(24)11-5-7-21(8-6-13(18)19)15(11)14-10-3-1-2-4-12(10)20-16(14)18;/h1-4,11,13,15,20,24H,5-9H2,(H,22,23);1H/t11-,13-,15+,18-,19+;/m0./s1
InChIKeyFJPLYXSKAXHNQS-NIOMDMIDSA-N
MW376.84 g/mol
LogP2.03
Rot. Bonds1

About (2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride

(2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride (PubChem CID 24898420) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride
PubChem CID24898420
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@]12CO[C@@]3(O)[C@H]1CCN1CC[C@H]3[C@@H]1c1c2[nH]c2ccccc12
InChIInChI=1S/C19H20N2O4.ClH/c22-17(23)18-9-25-19(24)11-5-7-21(8-6-13(18)19)15(11)14-10-3-1-2-4-12(10)20-16(14)18;/h1-4,11,13,15,20,24H,5-9H2,(H,22,23);1H/t11-,13-,15+,18-,19+;/m0./s1
InChIKeyFJPLYXSKAXHNQS-NIOMDMIDSA-N
XLogP2.03
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride with MolForge

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Related Compounds

methyl (2R,3R,9R,10R,13R)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylate
CID 177410593
methyl 19-oxo-10,16-diazapentacyclo[11.5.1.02,16.03,11.04,9]nonadeca-3(11),4,6,8-tetraene-12-carboxylate
CID 74348300
(1S,15R,16R,20S)-16-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraene-19-carboxylic acid
CID 5318145
methyl 10-oxa-3,14-diazapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 75070290
methyl 15-ethenyl-16-oxa-3,12-diazapentacyclo[10.5.2.02,10.04,9.015,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
CID 163068172
1-(2-methyl-1H-indol-3-yl)cyclopropane-1,2-dicarboxylic acid
CID 116857995
methyl (2R,6S,7S,12S)-3-methyl-3-oxido-10-oxa-14-aza-3-azoniapentacyclo[11.7.0.02,7.06,12.015,20]icosa-1(13),15,17,19-tetraene-12-carboxylate
CID 163186824
1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl benzoate
CID 163638999
2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 146036440
1-[(1R,12bS)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-1-yl]ethanone;ethane
CID 90962597
2-oxospiro[3,5-dihydro-1H-pyrido[3,2-b]indole-4,3'-cyclobutane]-1'-carboxylic acid
CID 50980852
1-ethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylic acid
CID 130233348

Frequently Asked Questions

What is the IUPAC name of (2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride?
The IUPAC name of (2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride (CID 24898420) is (2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride.
What is the SMILES notation for (2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride?
The canonical SMILES for (2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@]12CO[C@@]3(O)[C@H]1CCN1CC[C@H]3[C@@H]1c1c2[nH]c2ccccc12.
What is the InChIKey of (2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride?
The InChIKey is FJPLYXSKAXHNQS-NIOMDMIDSA-N. The full InChI is InChI=1S/C19H20N2O4.ClH/c22-17(23)18-9-25-19(24)11-5-7-21(8-6-13(18)19)15(11)14-10-3-1-2-4-12(10)20-16(14)18;/h1-4,11,13,15,20,24H,5-9H2,(H,22,23);1H/t11-,13-,15+,18-,19+;/m0./s1.
What are the key properties of (2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride?
(2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride has a molecular weight of 376.84 g/mol, XLogP of 2.03, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,9S,10S,13S)-10-hydroxy-11-oxa-6,15-diazahexacyclo[12.7.0.02,6.03,10.09,13.016,21]henicosa-1(14),16,18,20-tetraene-13-carboxylic acid;hydrochloride is sourced from PubChem (CID 24898420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).