(8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid

C27H30N2O2 — CID 44571504

IUPAC(8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
SMILESCN1CC[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@@H]21
InChIInChI=1S/C27H30N2O2/c1-28-14-13-19-16-29-23-15-18(27(30)31)11-12-22(23)24(17-7-3-2-4-8-17)26(29)21-10-6-5-9-20(21)25(19)28/h5-6,9-12,15,17,19,25H,2-4,7-8,13-14,16H2,1H3,(H,30,31)/t19-,25+/m0/s1
InChIKeyIRLXIATXIBMCBD-UQBPGWFLSA-N
MW414.55 g/mol
LogP6.06
Rot. Bonds2

About (8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid

(8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid (PubChem CID 44571504) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
PubChem CID44571504
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
SMILESCN1CC[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@@H]21
InChIInChI=1S/C27H30N2O2/c1-28-14-13-19-16-29-23-15-18(27(30)31)11-12-22(23)24(17-7-3-2-4-8-17)26(29)21-10-6-5-9-20(21)25(19)28/h5-6,9-12,15,17,19,25H,2-4,7-8,13-14,16H2,1H3,(H,30,31)/t19-,25+/m0/s1
InChIKeyIRLXIATXIBMCBD-UQBPGWFLSA-N
XLogP6.06
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?
The IUPAC name of (8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid (CID 44571504) is (8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid.
What is the SMILES notation for (8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?
The canonical SMILES for (8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid is CN1CC[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@@H]21.
What is the InChIKey of (8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?
The InChIKey is IRLXIATXIBMCBD-UQBPGWFLSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-28-14-13-19-16-29-23-15-18(27(30)31)11-12-22(23)24(17-7-3-2-4-8-17)26(29)21-10-6-5-9-20(21)25(19)28/h5-6,9-12,15,17,19,25H,2-4,7-8,13-14,16H2,1H3,(H,30,31)/t19-,25+/m0/s1.
What are the key properties of (8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid?
(8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid has a molecular weight of 414.55 g/mol, XLogP of 6.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,12S)-21-cyclohexyl-9-methyl-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid is sourced from PubChem (CID 44571504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).