19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C29H35N3O3 — CID 11614574

IUPAC19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN1CCN(C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1
InChIInChI=1S/C29H35N3O3/c1-30-13-15-31(16-14-30)22-18-32-25-17-21(29(33)34)11-12-23(25)27(20-7-3-2-4-8-20)28(32)24-9-5-6-10-26(24)35-19-22/h5-6,9-12,17,20,22H,2-4,7-8,13-16,18-19H2,1H3,(H,33,34)
InChIKeyKJZBMVNHANPLFP-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.06
Rot. Bonds3

About 19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 11614574) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is 19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.

Molecular Properties

Compound Name19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID11614574
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN1CCN(C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1
InChIInChI=1S/C29H35N3O3/c1-30-13-15-31(16-14-30)22-18-32-25-17-21(29(33)34)11-12-23(25)27(20-7-3-2-4-8-20)28(32)24-9-5-6-10-26(24)35-19-22/h5-6,9-12,17,20,22H,2-4,7-8,13-16,18-19H2,1H3,(H,33,34)
InChIKeyKJZBMVNHANPLFP-UHFFFAOYSA-N
XLogP5.06
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The IUPAC name of 19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 11614574) is 19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid.
What is the SMILES notation for 19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The canonical SMILES for 19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is CN1CCN(C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1.
What is the InChIKey of 19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is KJZBMVNHANPLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-30-13-15-31(16-14-30)22-18-32-25-17-21(29(33)34)11-12-23(25)27(20-7-3-2-4-8-20)28(32)24-9-5-6-10-26(24)35-19-22/h5-6,9-12,17,20,22H,2-4,7-8,13-16,18-19H2,1H3,(H,33,34).
What are the key properties of 19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid has a molecular weight of 473.62 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-10-(4-methylpiperazin-1-yl)-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is sourced from PubChem (CID 11614574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).