3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid

C28H25NO4 — CID 167025775

IUPAC3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid
SMILESCC(CC1(CC(C)C(=O)O)c2cc3ccccc3cc2-c2nc3ccccc3cc21)C(=O)O
InChIInChI=1S/C28H25NO4/c1-16(26(30)31)14-28(15-17(2)27(32)33)22-12-19-8-4-3-7-18(19)11-21(22)25-23(28)13-20-9-5-6-10-24(20)29-25/h3-13,16-17H,14-15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyOFBNVAGFGFNUMV-UHFFFAOYSA-N
MW439.51 g/mol
LogP5.88
Rot. Bonds6

About 3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid

3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid (PubChem CID 167025775) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid
PubChem CID167025775
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid
SMILESCC(CC1(CC(C)C(=O)O)c2cc3ccccc3cc2-c2nc3ccccc3cc21)C(=O)O
InChIInChI=1S/C28H25NO4/c1-16(26(30)31)14-28(15-17(2)27(32)33)22-12-19-8-4-3-7-18(19)11-21(22)25-23(28)13-20-9-5-6-10-24(20)29-25/h3-13,16-17H,14-15H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyOFBNVAGFGFNUMV-UHFFFAOYSA-N
XLogP5.88
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid with MolForge

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Related Compounds

3-[(8S)-12-(2-carboxypropyl)-21-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2,4,10,13,15,17,19-octaen-12-yl]-2-methylpropanoic acid
CID 167026347
phenyl 2-methyl-3-[(11S)-11-[[(11R)-11-(2-phenylpropyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 163856205
3-[11-(2-carboxyethyl)indeno[1,2-b]quinolin-11-yl]propanoic acid
CID 1248929
4-[11-(3-oxobutyl)indeno[1,2-b]quinolin-11-yl]butan-2-one
CID 163648213
2-(2-methylprop-2-enoyloxy)ethyl 2-methyl-3-[11-[2-methyl-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]benzo[b]fluoren-11-yl]propanoate
CID 168800282
ethyl 2-[2-chloro-11-(2-ethoxy-2-oxoethyl)indeno[1,2-b]quinolin-11-yl]acetate
CID 167026220
phenyl 2-[11-[[11-[(11-benzylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]acetate
CID 164705563
phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 163839127
2-methyl-3-[methyl-(3-methylquinolin-2-yl)amino]propanoic acid
CID 55174576
methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 164705475
ethyl 3-[11-[[11-(3-ethoxy-2-methyl-3-oxopropyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoate
CID 163874097
4-hydroxy-2-methyl-4-quinolin-6-ylbutanoic acid
CID 63969311

Frequently Asked Questions

What is the IUPAC name of 3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid (CID 167025775) is 3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid is CC(CC1(CC(C)C(=O)O)c2cc3ccccc3cc2-c2nc3ccccc3cc21)C(=O)O.
What is the InChIKey of 3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid?
The InChIKey is OFBNVAGFGFNUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c1-16(26(30)31)14-28(15-17(2)27(32)33)22-12-19-8-4-3-7-18(19)11-21(22)25-23(28)13-20-9-5-6-10-24(20)29-25/h3-13,16-17H,14-15H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid?
3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid has a molecular weight of 439.51 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[12-(2-carboxypropyl)-3-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl]-2-methylpropanoic acid is sourced from PubChem (CID 167025775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).