(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid

C26H30ClN3O4 — CID 59880799

IUPAC(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(C2c3ccccc3CCc3cc(Cl)cnc32)CCN1C(=O)OC1CCCCC1
InChIInChI=1S/C26H30ClN3O4/c27-19-14-18-11-10-17-6-4-5-9-21(17)24(23(18)28-15-19)29-12-13-30(22(16-29)25(31)32)26(33)34-20-7-2-1-3-8-20/h4-6,9,14-15,20,22,24H,1-3,7-8,10-13,16H2,(H,31,32)/t22-,24?/m1/s1
InChIKeyRYNNPMHDHXUYKT-LETIRJCYSA-N
MW484.00 g/mol
LogP4.46
Rot. Bonds3

About (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid

(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid (PubChem CID 59880799) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid
PubChem CID59880799
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Name(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid
SMILESO=C(O)[C@H]1CN(C2c3ccccc3CCc3cc(Cl)cnc32)CCN1C(=O)OC1CCCCC1
InChIInChI=1S/C26H30ClN3O4/c27-19-14-18-11-10-17-6-4-5-9-21(17)24(23(18)28-15-19)29-12-13-30(22(16-29)25(31)32)26(33)34-20-7-2-1-3-8-20/h4-6,9,14-15,20,22,24H,1-3,7-8,10-13,16H2,(H,31,32)/t22-,24?/m1/s1
InChIKeyRYNNPMHDHXUYKT-LETIRJCYSA-N
XLogP4.46
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid (CID 59880799) is (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid is O=C(O)[C@H]1CN(C2c3ccccc3CCc3cc(Cl)cnc32)CCN1C(=O)OC1CCCCC1.
What is the InChIKey of (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is RYNNPMHDHXUYKT-LETIRJCYSA-N. The full InChI is InChI=1S/C26H30ClN3O4/c27-19-14-18-11-10-17-6-4-5-9-21(17)24(23(18)28-15-19)29-12-13-30(22(16-29)25(31)32)26(33)34-20-7-2-1-3-8-20/h4-6,9,14-15,20,22,24H,1-3,7-8,10-13,16H2,(H,31,32)/t22-,24?/m1/s1.
What are the key properties of (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid?
(2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 484.00 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(6-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)-1-cyclohexyloxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 59880799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).