(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-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

C30H37N3O2 — CID 44571548

IUPAC(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-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)CCN1CC[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@@H]21
InChIInChI=1S/C30H37N3O2/c1-31(2)16-17-32-15-14-22-19-33-26-18-21(30(34)35)12-13-25(26)27(20-8-4-3-5-9-20)29(33)24-11-7-6-10-23(24)28(22)32/h6-7,10-13,18,20,22,28H,3-5,8-9,14-17,19H2,1-2H3,(H,34,35)/t22-,28+/m0/s1
InChIKeyVZDIJKIIPJBCSR-RBISFHTESA-N
MW471.65 g/mol
LogP5.99
Rot. Bonds5

About (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 44571548) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 CID44571548
Molecular FormulaC30H37N3O2
Molecular Weight471.65 g/mol
Exact Mass471.29
IUPAC Name(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-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)CCN1CC[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@@H]21
InChIInChI=1S/C30H37N3O2/c1-31(2)16-17-32-15-14-22-19-33-26-18-21(30(34)35)12-13-25(26)27(20-8-4-3-5-9-20)29(33)24-11-7-6-10-23(24)28(22)32/h6-7,10-13,18,20,22,28H,3-5,8-9,14-17,19H2,1-2H3,(H,34,35)/t22-,28+/m0/s1
InChIKeyVZDIJKIIPJBCSR-RBISFHTESA-N
XLogP5.99
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 44571548) is (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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)CCN1CC[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@@H]21.
What is the InChIKey of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-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 VZDIJKIIPJBCSR-RBISFHTESA-N. The full InChI is InChI=1S/C30H37N3O2/c1-31(2)16-17-32-15-14-22-19-33-26-18-21(30(34)35)12-13-25(26)27(20-8-4-3-5-9-20)29(33)24-11-7-6-10-23(24)28(22)32/h6-7,10-13,18,20,22,28H,3-5,8-9,14-17,19H2,1-2H3,(H,34,35)/t22-,28+/m0/s1.
What are the key properties of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 471.65 g/mol, XLogP of 5.99, 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-(dimethylamino)ethyl]-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 44571548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).