(1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid

C20H22N2O3 — CID 118375312

IUPAC(1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid
SMILESC[C@@H]1OC=C[C@H]2C[C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C[C@@H]12
InChIInChI=1S/C20H22N2O3/c1-11-15-10-22-17(8-12(15)6-7-25-11)19-14(9-18(22)20(23)24)13-4-2-3-5-16(13)21-19/h2-7,11-12,15,17-18,21H,8-10H2,1H3,(H,23,24)/t11-,12-,15-,17-,18-/m0/s1
InChIKeyRLTQKSSDTXKIIB-NTOVBZBDSA-N
MW338.41 g/mol
LogP3.09
Rot. Bonds1

About (1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid

(1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid (PubChem CID 118375312) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid.

Molecular Properties

Compound Name(1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid
PubChem CID118375312
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid
SMILESC[C@@H]1OC=C[C@H]2C[C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C[C@@H]12
InChIInChI=1S/C20H22N2O3/c1-11-15-10-22-17(8-12(15)6-7-25-11)19-14(9-18(22)20(23)24)13-4-2-3-5-16(13)21-19/h2-7,11-12,15,17-18,21H,8-10H2,1H3,(H,23,24)/t11-,12-,15-,17-,18-/m0/s1
InChIKeyRLTQKSSDTXKIIB-NTOVBZBDSA-N
XLogP3.09
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid with MolForge

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Related Compounds

(1S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid
CID 118375306
1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
CID 18717677
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylic acid
CID 6995638
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
3-ethylidene-2-(1-methoxy-1-oxopropan-2-yl)-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizine-6-carboxylic acid
CID 162908064
2-aminoethanol;(1S,15S,16S,20S)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylic acid
CID 3060112
(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 6968378
methyl (2S,3S,6S,12bS)-3-ethyl-2-(3-methoxy-3-oxoprop-1-en-2-yl)-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine-6-carboxylate
CID 163185029
(4R,6S,12bS)-2-chloro-4-(4-methylphenyl)-3,4,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-6-carboxylic acid
CID 101432406
methyl (1R,15S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-19-carboxylate
CID 129317252
(2S,13S,16R,19R)-19-methyl-18-oxa-1,11-diazahexacyclo[11.8.0.02,16.04,12.05,10.015,20]henicosa-4(12),5,7,9-tetraen-19-ol
CID 14825777
ethyl (2R,7S)-4,4-dimethyl-5-oxa-6,16-diazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-7-carboxylate
CID 23253368

Frequently Asked Questions

What is the IUPAC name of (1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid?
The IUPAC name of (1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid (CID 118375312) is (1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid.
What is the SMILES notation for (1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid?
The canonical SMILES for (1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid is C[C@@H]1OC=C[C@H]2C[C@H]3c4[nH]c5ccccc5c4C[C@@H](C(=O)O)N3C[C@@H]12.
What is the InChIKey of (1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid?
The InChIKey is RLTQKSSDTXKIIB-NTOVBZBDSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-11-15-10-22-17(8-12(15)6-7-25-11)19-14(9-18(22)20(23)24)13-4-2-3-5-16(13)21-19/h2-7,11-12,15,17-18,21H,8-10H2,1H3,(H,23,24)/t11-,12-,15-,17-,18-/m0/s1.
What are the key properties of (1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid?
(1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid has a molecular weight of 338.41 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,15S,16S,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,18-pentaene-12-carboxylic acid is sourced from PubChem (CID 118375312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).