(8R,12S)-21-cyclohexyl-9-(2-piperidin-1-ylethyl)-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

C33H41N3O2 — CID 44571582

IUPAC(8R,12S)-21-cyclohexyl-9-(2-piperidin-1-ylethyl)-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
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H]1CCN(CCN2CCCCC2)[C@H]1c1ccccc1-3
InChIInChI=1S/C33H41N3O2/c37-33(38)24-13-14-28-29(21-24)36-22-25-15-18-35(20-19-34-16-7-2-8-17-34)31(25)26-11-5-6-12-27(26)32(36)30(28)23-9-3-1-4-10-23/h5-6,11-14,21,23,25,31H,1-4,7-10,15-20,22H2,(H,37,38)/t25-,31+/m0/s1
InChIKeyRQDLDUBHSZGLLJ-VVFBEHOQSA-N
MW511.71 g/mol
LogP6.92
Rot. Bonds5

About (8R,12S)-21-cyclohexyl-9-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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 44571582) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is (8R,12S)-21-cyclohexyl-9-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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 CID44571582
Molecular FormulaC33H41N3O2
Molecular Weight511.71 g/mol
Exact Mass511.32
IUPAC Name(8R,12S)-21-cyclohexyl-9-(2-piperidin-1-ylethyl)-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
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H]1CCN(CCN2CCCCC2)[C@H]1c1ccccc1-3
InChIInChI=1S/C33H41N3O2/c37-33(38)24-13-14-28-29(21-24)36-22-25-15-18-35(20-19-34-16-7-2-8-17-34)31(25)26-11-5-6-12-27(26)32(36)30(28)23-9-3-1-4-10-23/h5-6,11-14,21,23,25,31H,1-4,7-10,15-20,22H2,(H,37,38)/t25-,31+/m0/s1
InChIKeyRQDLDUBHSZGLLJ-VVFBEHOQSA-N
XLogP6.92
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.71
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,12S)-21-cyclohexyl-9-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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 44571582) is (8R,12S)-21-cyclohexyl-9-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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 O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H]1CCN(CCN2CCCCC2)[C@H]1c1ccccc1-3.
What is the InChIKey of (8R,12S)-21-cyclohexyl-9-(2-piperidin-1-ylethyl)-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 RQDLDUBHSZGLLJ-VVFBEHOQSA-N. The full InChI is InChI=1S/C33H41N3O2/c37-33(38)24-13-14-28-29(21-24)36-22-25-15-18-35(20-19-34-16-7-2-8-17-34)31(25)26-11-5-6-12-27(26)32(36)30(28)23-9-3-1-4-10-23/h5-6,11-14,21,23,25,31H,1-4,7-10,15-20,22H2,(H,37,38)/t25-,31+/m0/s1.
What are the key properties of (8R,12S)-21-cyclohexyl-9-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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 511.71 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,12S)-21-cyclohexyl-9-(2-piperidin-1-ylethyl)-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 44571582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).