(8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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

C34H43N3O2 — CID 44571584

IUPAC(8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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(CCCN2CCCCC2)[C@@H]1c1ccccc1-3
InChIInChI=1S/C34H43N3O2/c38-34(39)25-14-15-29-30(22-25)37-23-26-16-21-36(20-9-19-35-17-7-2-8-18-35)32(26)27-12-5-6-13-28(27)33(37)31(29)24-10-3-1-4-11-24/h5-6,12-15,22,24,26,32H,1-4,7-11,16-21,23H2,(H,38,39)/t26-,32-/m0/s1
InChIKeyAULXLHDZHABESO-IEWVHIKDSA-N
MW525.74 g/mol
LogP7.31
Rot. Bonds6

About (8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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

(8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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 44571584) has the molecular formula C34H43N3O2 and a molecular weight of 525.74 g/mol. Its IUPAC name is (8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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(8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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 CID44571584
Molecular FormulaC34H43N3O2
Molecular Weight525.74 g/mol
Exact Mass525.34
IUPAC Name(8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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(CCCN2CCCCC2)[C@@H]1c1ccccc1-3
InChIInChI=1S/C34H43N3O2/c38-34(39)25-14-15-29-30(22-25)37-23-26-16-21-36(20-9-19-35-17-7-2-8-18-35)32(26)27-12-5-6-13-28(27)33(37)31(29)24-10-3-1-4-11-24/h5-6,12-15,22,24,26,32H,1-4,7-11,16-21,23H2,(H,38,39)/t26-,32-/m0/s1
InChIKeyAULXLHDZHABESO-IEWVHIKDSA-N
XLogP7.31
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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 (8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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 (8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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 44571584) is (8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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 (8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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 (8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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(CCCN2CCCCC2)[C@@H]1c1ccccc1-3.
What is the InChIKey of (8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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 AULXLHDZHABESO-IEWVHIKDSA-N. The full InChI is InChI=1S/C34H43N3O2/c38-34(39)25-14-15-29-30(22-25)37-23-26-16-21-36(20-9-19-35-17-7-2-8-18-35)32(26)27-12-5-6-13-28(27)33(37)31(29)24-10-3-1-4-11-24/h5-6,12-15,22,24,26,32H,1-4,7-11,16-21,23H2,(H,38,39)/t26-,32-/m0/s1.
What are the key properties of (8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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?
(8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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 525.74 g/mol, XLogP of 7.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,12S)-21-cyclohexyl-9-(3-piperidin-1-ylpropyl)-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 44571584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).