19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

C28H35N3O2 — CID 44571178

IUPAC19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CC1Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2CN1C
InChIInChI=1S/C28H35N3O2/c1-29(2)17-22-18-31-25-15-20(28(32)33)13-14-24(25)26(19-9-5-4-6-10-19)27(31)23-12-8-7-11-21(23)16-30(22)3/h7-8,11-15,19,22H,4-6,9-10,16-18H2,1-3H3,(H,32,33)
InChIKeyJORCHRMBCDTLBP-UHFFFAOYSA-N
MW445.61 g/mol
LogP5.43
Rot. Bonds4

About 19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid

19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (PubChem CID 44571178) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[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-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
PubChem CID44571178
Molecular FormulaC28H35N3O2
Molecular Weight445.61 g/mol
Exact Mass445.27
IUPAC Name19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid
SMILESCN(C)CC1Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2CN1C
InChIInChI=1S/C28H35N3O2/c1-29(2)17-22-18-31-25-15-20(28(32)33)13-14-24(25)26(19-9-5-4-6-10-19)27(31)23-12-8-7-11-21(23)16-30(22)3/h7-8,11-15,19,22H,4-6,9-10,16-18H2,1-3H3,(H,32,33)
InChIKeyJORCHRMBCDTLBP-UHFFFAOYSA-N
XLogP5.43
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.61
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[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-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid (CID 44571178) is 19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[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-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[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-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid is CN(C)CC1Cn2c(c(C3CCCCC3)c3ccc(C(=O)O)cc32)-c2ccccc2CN1C.
What is the InChIKey of 19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
The InChIKey is JORCHRMBCDTLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-29(2)17-22-18-31-25-15-20(28(32)33)13-14-24(25)26(19-9-5-4-6-10-19)27(31)23-12-8-7-11-21(23)16-30(22)3/h7-8,11-15,19,22H,4-6,9-10,16-18H2,1-3H3,(H,32,33).
What are the key properties of 19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylic acid?
19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[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 445.61 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-10-[(dimethylamino)methyl]-9-methyl-9,12-diazatetracyclo[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 44571178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).