19-cyclohexyl-10-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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

C32H42N4O3 — CID 50994593

IUPAC19-cyclohexyl-10-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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(CCN(C)C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1
InChIInChI=1S/C32H42N4O3/c1-33-14-17-35(18-15-33)19-16-34(2)25-21-36-28-20-24(32(37)38)12-13-26(28)30(23-8-4-3-5-9-23)31(36)27-10-6-7-11-29(27)39-22-25/h6-7,10-13,20,23,25H,3-5,8-9,14-19,21-22H2,1-2H3,(H,37,38)
InChIKeyOMPKIPICCUZCSJ-UHFFFAOYSA-N
MW530.71 g/mol
LogP4.99
Rot. Bonds6

About 19-cyclohexyl-10-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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 50994593) has the molecular formula C32H42N4O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 19-cyclohexyl-10-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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 CID50994593
Molecular FormulaC32H42N4O3
Molecular Weight530.71 g/mol
Exact Mass530.33
IUPAC Name19-cyclohexyl-10-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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(CCN(C)C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1
InChIInChI=1S/C32H42N4O3/c1-33-14-17-35(18-15-33)19-16-34(2)25-21-36-28-20-24(32(37)38)12-13-26(28)30(23-8-4-3-5-9-23)31(36)27-10-6-7-11-29(27)39-22-25/h6-7,10-13,20,23,25H,3-5,8-9,14-19,21-22H2,1-2H3,(H,37,38)
InChIKeyOMPKIPICCUZCSJ-UHFFFAOYSA-N
XLogP4.99
TPSA61.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.71
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 19-cyclohexyl-10-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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

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

Launch Full Analysis

Related Compounds

CID 49800096
CID 49800096
CID 11987832
CID 11987832
CID 11525611
CID 11525611
CID 10435195
CID 10435195
CID 7345532
CID 7345532
CID 5275450
CID 5275450
CID 135234626
CID 135234626
CID 16195585
CID 16195585
CID 514263
CID 514263
CID 514272
CID 514272
CID 5275451
CID 5275451
CID 6480931
CID 6480931

Frequently Asked Questions

What is the IUPAC name of 19-cyclohexyl-10-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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 50994593) is 19-cyclohexyl-10-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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(CCN(C)C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1.
What is the InChIKey of 19-cyclohexyl-10-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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 OMPKIPICCUZCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O3/c1-33-14-17-35(18-15-33)19-16-34(2)25-21-36-28-20-24(32(37)38)12-13-26(28)30(23-8-4-3-5-9-23)31(36)27-10-6-7-11-29(27)39-22-25/h6-7,10-13,20,23,25H,3-5,8-9,14-19,21-22H2,1-2H3,(H,37,38).
What are the key properties of 19-cyclohexyl-10-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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 530.71 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-cyclohexyl-10-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]-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 50994593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).