(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid

C32H39N3O5 — CID 44571720

IUPAC(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
SMILESCOc1ccc2c(c1)[C@H]1[C@@H](CCN1C(=O)OCCN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H39N3O5/c1-33(2)15-16-40-32(38)34-14-13-22-19-35-27-17-21(31(36)37)9-11-25(27)28(20-7-5-4-6-8-20)30(35)24-12-10-23(39-3)18-26(24)29(22)34/h9-12,17-18,20,22,29H,4-8,13-16,19H2,1-3H3,(H,36,37)/t22-,29+/m0/s1
InChIKeyFFNMMTOIBYBZHG-PZGXJGMVSA-N
MW545.68 g/mol
LogP6.14
Rot. Bonds6

About (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid

(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid (PubChem CID 44571720) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid.

Molecular Properties

Compound Name(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
PubChem CID44571720
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Name(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid
SMILESCOc1ccc2c(c1)[C@H]1[C@@H](CCN1C(=O)OCCN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C32H39N3O5/c1-33(2)15-16-40-32(38)34-14-13-22-19-35-27-17-21(31(36)37)9-11-25(27)28(20-7-5-4-6-8-20)30(35)24-12-10-23(39-3)18-26(24)29(22)34/h9-12,17-18,20,22,29H,4-8,13-16,19H2,1-3H3,(H,36,37)/t22-,29+/m0/s1
InChIKeyFFNMMTOIBYBZHG-PZGXJGMVSA-N
XLogP6.14
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(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)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?
The IUPAC name of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid (CID 44571720) is (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid.
What is the SMILES notation for (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?
The canonical SMILES for (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid is COc1ccc2c(c1)[C@H]1[C@@H](CCN1C(=O)OCCN(C)C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?
The InChIKey is FFNMMTOIBYBZHG-PZGXJGMVSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-33(2)15-16-40-32(38)34-14-13-22-19-35-27-17-21(31(36)37)9-11-25(27)28(20-7-5-4-6-8-20)30(35)24-12-10-23(39-3)18-26(24)29(22)34/h9-12,17-18,20,22,29H,4-8,13-16,19H2,1-3H3,(H,36,37)/t22-,29+/m0/s1.
What are the key properties of (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid?
(8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid has a molecular weight of 545.68 g/mol, XLogP of 6.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,12S)-21-cyclohexyl-9-[2-(dimethylamino)ethoxycarbonyl]-5-methoxy-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2(7),3,5,15(20),16,18-heptaene-17-carboxylic acid is sourced from PubChem (CID 44571720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).