(8R,12S)-21-cyclohexyl-9-[3-(dimethylamino)propyl]-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

C31H39N3O2 — CID 44571583

IUPAC(8R,12S)-21-cyclohexyl-9-[3-(dimethylamino)propyl]-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
SMILESCN(C)CCCN1CC[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@@H]21
InChIInChI=1S/C31H39N3O2/c1-32(2)16-8-17-33-18-15-23-20-34-27-19-22(31(35)36)13-14-26(27)28(21-9-4-3-5-10-21)30(34)25-12-7-6-11-24(25)29(23)33/h6-7,11-14,19,21,23,29H,3-5,8-10,15-18,20H2,1-2H3,(H,35,36)/t23-,29+/m0/s1
InChIKeyVLXGRNUMGPFVST-MUAVYFROSA-N
MW485.67 g/mol
LogP6.38
Rot. Bonds6

About (8R,12S)-21-cyclohexyl-9-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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 44571583) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is (8R,12S)-21-cyclohexyl-9-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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 CID44571583
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name(8R,12S)-21-cyclohexyl-9-[3-(dimethylamino)propyl]-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
SMILESCN(C)CCCN1CC[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@@H]21
InChIInChI=1S/C31H39N3O2/c1-32(2)16-8-17-33-18-15-23-20-34-27-19-22(31(35)36)13-14-26(27)28(21-9-4-3-5-10-21)30(34)25-12-7-6-11-24(25)29(23)33/h6-7,11-14,19,21,23,29H,3-5,8-10,15-18,20H2,1-2H3,(H,35,36)/t23-,29+/m0/s1
InChIKeyVLXGRNUMGPFVST-MUAVYFROSA-N
XLogP6.38
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,12S)-21-cyclohexyl-9-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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 44571583) is (8R,12S)-21-cyclohexyl-9-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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 CN(C)CCCN1CC[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@@H]21.
What is the InChIKey of (8R,12S)-21-cyclohexyl-9-[3-(dimethylamino)propyl]-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 VLXGRNUMGPFVST-MUAVYFROSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-32(2)16-8-17-33-18-15-23-20-34-27-19-22(31(35)36)13-14-26(27)28(21-9-4-3-5-10-21)30(34)25-12-7-6-11-24(25)29(23)33/h6-7,11-14,19,21,23,29H,3-5,8-10,15-18,20H2,1-2H3,(H,35,36)/t23-,29+/m0/s1.
What are the key properties of (8R,12S)-21-cyclohexyl-9-[3-(dimethylamino)propyl]-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-[3-(dimethylamino)propyl]-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 485.67 g/mol, XLogP of 6.38, 6 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-[3-(dimethylamino)propyl]-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 44571583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).