3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid

C22H21N3O3 — CID 124873420

IUPAC3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid
SMILESCN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)O)c4ccccc34)[C@@H]21
InChIInChI=1S/C22H21N3O3/c1-23-17-8-4-3-7-16(17)22(28)25-12-10-15-14-6-2-5-9-18(14)24(13-11-19(26)27)20(15)21(23)25/h2-9,21H,10-13H2,1H3,(H,26,27)/t21-/m1/s1
InChIKeyAOMWUVILSDQYLT-OAQYLSRUSA-N
MW375.43 g/mol
LogP3.26
Rot. Bonds3

About 3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid

3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid (PubChem CID 124873420) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid
PubChem CID124873420
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid
SMILESCN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)O)c4ccccc34)[C@@H]21
InChIInChI=1S/C22H21N3O3/c1-23-17-8-4-3-7-16(17)22(28)25-12-10-15-14-6-2-5-9-18(14)24(13-11-19(26)27)20(15)21(23)25/h2-9,21H,10-13H2,1H3,(H,26,27)/t21-/m1/s1
InChIKeyAOMWUVILSDQYLT-OAQYLSRUSA-N
XLogP3.26
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-3-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanamide
CID 91637001
N-cyclohexyl-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide
CID 163091109
N-butyl-N-methyl-2-[(1S)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]acetamide
CID 110206299
N-[2-(4-methoxyphenyl)ethyl]-2-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl)acetamide
CID 163081232
21-methyl-3-[2-oxo-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)ethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-14-one
CID 171153065
18-chloro-3-(4-chlorobenzoyl)-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-14-one
CID 56967195
4-[(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl)oxy]-4-oxobutanoic acid
CID 164621620
3-[(3S)-3-amino-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 98008228
3-bromo-6,21-dimethyl-10,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2,4(9),5,7,15,17,19-heptaen-14-one
CID 86345151
3-(4-methyl-2,5-dioxo-3H-1,4-benzodiazepin-1-yl)propanoic acid
CID 10849046
N-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15(20),16,18-heptaen-17-yl)-2-sulfanylacetamide
CID 56967136
4-O-(21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-7-yl) 1-O-(2-morpholin-4-ylethyl) butanedioate
CID 164624228

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid?
The IUPAC name of 3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid (CID 124873420) is 3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid.
What is the SMILES notation for 3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid?
The canonical SMILES for 3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid is CN1c2ccccc2C(=O)N2CCc3c(n(CCC(=O)O)c4ccccc34)[C@@H]21.
What is the InChIKey of 3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid?
The InChIKey is AOMWUVILSDQYLT-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-23-17-8-4-3-7-16(17)22(28)25-12-10-15-14-6-2-5-9-18(14)24(13-11-19(26)27)20(15)21(23)25/h2-9,21H,10-13H2,1H3,(H,26,27)/t21-/m1/s1.
What are the key properties of 3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid?
3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid has a molecular weight of 375.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-21-methyl-14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15,17,19-heptaen-3-yl]propanoic acid is sourced from PubChem (CID 124873420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).