dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate

C24H27NO4 — CID 101463484

IUPACdipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1C2c3ccccc3C(c3cc(N)ccc32)[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C24H27NO4/c1-12(2)28-23(26)21-19-15-7-5-6-8-16(15)20(22(21)24(27)29-13(3)4)18-11-14(25)9-10-17(18)19/h5-13,19-22H,25H2,1-4H3/t19?,20?,21-,22-/m0/s1
InChIKeyJPNAYAAAORCDJL-UJKMTWAASA-N
MW393.48 g/mol
LogP4.00
Rot. Bonds4

About dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate

dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate (PubChem CID 101463484) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate
PubChem CID101463484
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Namedipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate
SMILESCC(C)OC(=O)[C@H]1C2c3ccccc3C(c3cc(N)ccc32)[C@@H]1C(=O)OC(C)C
InChIInChI=1S/C24H27NO4/c1-12(2)28-23(26)21-19-15-7-5-6-8-16(15)20(22(21)24(27)29-13(3)4)18-11-14(25)9-10-17(18)19/h5-13,19-22H,25H2,1-4H3/t19?,20?,21-,22-/m0/s1
InChIKeyJPNAYAAAORCDJL-UJKMTWAASA-N
XLogP4.00
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dipropan-2-yl (15S,16S)-4,11-diaminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dicarboxylate
CID 101463486
dipropan-2-yl (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1101086
(15S,16S)-16-(3-methylbutoxycarbonyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 163163146
cis-(2S,4R)-2,4-diphenyl-3-propan-2-yloxycarbonylcyclobutane-1-carboxylate
CID 6923547
dibutyl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 3106700
dimethyl (1S,5S,8S,12S,19R,20R)-hexacyclo[10.6.2.15,8.02,11.04,9.013,18]henicosa-2(11),3,9,13,15,17-hexaene-19,20-dicarboxylate
CID 124525436
propan-2-yl 3-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 126360182
dipropan-2-yl pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate
CID 4667169
dipropan-2-yl (1R,2S,3R,4S,11R)-pentacyclo[9.6.0.01,4.05,10.012,17]heptadeca-5,7,9,12,14,16-hexaene-2,3-dicarboxylate
CID 11862061
propan-2-yl 6-methoxytricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-2-carboxylate
CID 83985311
dipropan-2-yl 2,3-dihydro-1,4-benzodioxine-2,3-dicarboxylate
CID 141457088
(2-oxo-2-propan-2-yloxyethyl) 3-aminobenzoate
CID 54943232

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate?
The IUPAC name of dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate (CID 101463484) is dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate.
What is the SMILES notation for dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate?
The canonical SMILES for dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate is CC(C)OC(=O)[C@H]1C2c3ccccc3C(c3cc(N)ccc32)[C@@H]1C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate?
The InChIKey is JPNAYAAAORCDJL-UJKMTWAASA-N. The full InChI is InChI=1S/C24H27NO4/c1-12(2)28-23(26)21-19-15-7-5-6-8-16(15)20(22(21)24(27)29-13(3)4)18-11-14(25)9-10-17(18)19/h5-13,19-22H,25H2,1-4H3/t19?,20?,21-,22-/m0/s1.
What are the key properties of dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate?
dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate has a molecular weight of 393.48 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl (15S,16S)-4-aminotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene-15,16-dicarboxylate is sourced from PubChem (CID 101463484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).