(12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one

C30H36N8O2 — CID 155132115

IUPAC(12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)C(C)(O)CC/C=C\C5)cc2)CC1
InChIInChI=1S/C30H36N8O2/c1-30(40)16-5-4-6-17-37-28(39)24-20-31-29(34-27(24)38(37)26-9-7-8-25(30)33-26)32-21-10-12-23(13-11-21)36-18-14-22(15-19-36)35(2)3/h4,6-13,20,22,40H,5,14-19H2,1-3H3,(H,31,32,34)/b6-4-
InChIKeyICTJIQJIICEJGK-XQRVVYSFSA-N
MW540.67 g/mol
LogP3.81
Rot. Bonds4

About (12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one

(12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one (PubChem CID 155132115) has the molecular formula C30H36N8O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is (12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one.

Molecular Properties

Compound Name(12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
PubChem CID155132115
Molecular FormulaC30H36N8O2
Molecular Weight540.67 g/mol
Exact Mass540.30
IUPAC Name(12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
SMILESCN(C)C1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)C(C)(O)CC/C=C\C5)cc2)CC1
InChIInChI=1S/C30H36N8O2/c1-30(40)16-5-4-6-17-37-28(39)24-20-31-29(34-27(24)38(37)26-9-7-8-25(30)33-26)32-21-10-12-23(13-11-21)36-18-14-22(15-19-36)35(2)3/h4,6-13,20,22,40H,5,14-19H2,1-3H3,(H,31,32,34)/b6-4-
InChIKeyICTJIQJIICEJGK-XQRVVYSFSA-N
XLogP3.81
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one 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

(12Z,16S)-16-hydroxy-16-methyl-5-[4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
CID 155132076
(12Z,16S)-16-hydroxy-16-methyl-5-[3-(4-methylpiperazin-1-yl)anilino]-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;3-(4-methylpiperazin-1-yl)aniline
CID 158584306
(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16R)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one;(12Z,16S)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
CID 161370353
(12Z)-16-hydroxy-16-methyl-5-methylsulfanyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one
CID 155132062
(12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-18-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(23),3,5,7,12,19,21-heptaen-9-one
CID 146338278
(12Z)-15,15-dimethyl-5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 155363437
(12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-21-oxa-2,4,6,10,18,25-hexazapentacyclo[16.6.2.02,10.03,8.022,26]hexacosa-1(25),3,5,7,12,22(26),23-heptaene-9,19-dione
CID 155363391
5-[[1-[2-(dimethylamino)ethyl]indol-5-yl]amino]-18,18-dimethyl-17-oxa-2,4,6,10,23-pentazatetracyclo[17.3.1.02,10.03,8]tricosa-1(22),3,5,7,12,19(23),20-heptaen-9-one
CID 159940044
1-(7-hydroxy-7-methylspiro[5H-cyclopenta[b]pyridine-6,1'-cyclopropane]-2-yl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-3-one
CID 177283912
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521598
5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one;5-[4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1,1,2-trimethyl-3H-isoindol-5-yl)amino]-17-oxa-2,4,6,10,22-pentazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3,5,7,12,18,20-heptaen-9-one
CID 163518624
(12Z)-5-[3-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 146338415

Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
The IUPAC name of (12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one (CID 155132115) is (12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one.
What is the SMILES notation for (12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
The canonical SMILES for (12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one is CN(C)C1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)C(C)(O)CC/C=C\C5)cc2)CC1.
What is the InChIKey of (12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
The InChIKey is ICTJIQJIICEJGK-XQRVVYSFSA-N. The full InChI is InChI=1S/C30H36N8O2/c1-30(40)16-5-4-6-17-37-28(39)24-20-31-29(34-27(24)38(37)26-9-7-8-25(30)33-26)32-21-10-12-23(13-11-21)36-18-14-22(15-19-36)35(2)3/h4,6-13,20,22,40H,5,14-19H2,1-3H3,(H,31,32,34)/b6-4-.
What are the key properties of (12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one?
(12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one has a molecular weight of 540.67 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-16-hydroxy-16-methyl-2,4,6,10,21-pentazatetracyclo[15.3.1.02,10.03,8]henicosa-1(20),3,5,7,12,17(21),18-heptaen-9-one is sourced from PubChem (CID 155132115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).