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

C22H29N3O4 — CID 3060112

IUPAC2-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
SMILESC[C@@H]1OC=C(C(=O)O)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]12.NCCO
InChIInChI=1S/C20H22N2O3.C2H7NO/c1-11-15-9-22-7-6-13-12-4-2-3-5-17(12)21-19(13)18(22)8-14(15)16(10-25-11)20(23)24;3-1-2-4/h2-5,10-11,14-15,18,21H,6-9H2,1H3,(H,23,24);4H,1-3H2/t11-,14-,15-,18-;/m0./s1
InChIKeySPGGZGIRJNEIIO-BEXXLDLDSA-N
MW399.49 g/mol
LogP2.03
Rot. Bonds2

About 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

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 (PubChem CID 3060112) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID3060112
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name2-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
SMILESC[C@@H]1OC=C(C(=O)O)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]12.NCCO
InChIInChI=1S/C20H22N2O3.C2H7NO/c1-11-15-9-22-7-6-13-12-4-2-3-5-17(12)21-19(13)18(22)8-14(15)16(10-25-11)20(23)24;3-1-2-4/h2-5,10-11,14-15,18,21H,6-9H2,1H3,(H,23,24);4H,1-3H2/t11-,14-,15-,18-;/m0./s1
InChIKeySPGGZGIRJNEIIO-BEXXLDLDSA-N
XLogP2.03
TPSA111.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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
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
(15R,16S)-N-ethyl-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-carboxamide
CID 57410519
butyl (1S,15R,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-carboxylate
CID 3061384
pent-4-ynyl (1S,15R,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-carboxylate
CID 101433274
(16S)-7-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylic acid
CID 57410639
methyl (16S)-6-hydroxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate
CID 57410768
methyl (1R,16S)-6,16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carboxylate;molecular hydrogen
CID 160529241
methyl (1S,16S)-6,7-dimethoxy-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 46940630
methyl (1R,15S,16S,20S)-6,7-dimethoxy-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;hydrochloride
CID 21155989
[(15R,16R)-6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaen-19-yl] acetate
CID 57411018
(1S,15S,16S,18R,20R)-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-18-ol
CID 163186858

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1OC=C(C(=O)O)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]12.NCCO.
What is the InChIKey of 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?
The InChIKey is SPGGZGIRJNEIIO-BEXXLDLDSA-N. The full InChI is InChI=1S/C20H22N2O3.C2H7NO/c1-11-15-9-22-7-6-13-12-4-2-3-5-17(12)21-19(13)18(22)8-14(15)16(10-25-11)20(23)24;3-1-2-4/h2-5,10-11,14-15,18,21H,6-9H2,1H3,(H,23,24);4H,1-3H2/t11-,14-,15-,18-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 399.49 g/mol, XLogP of 2.03, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3060112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).