(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

C28H32N8O2 — CID 146338278

IUPAC(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
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)OCCCC/C=C/C5)cc2)CC1
InChIInChI=1S/C28H32N8O2/c1-33-15-17-34(18-16-33)22-12-10-21(11-13-22)30-28-29-20-23-26(32-28)36-24-8-7-9-25(31-24)38-19-6-4-2-3-5-14-35(36)27(23)37/h3,5,7-13,20H,2,4,6,14-19H2,1H3,(H,29,30,32)/b5-3+
InChIKeyYUPPNZCCWVCDSV-HWKANZROSA-N
MW512.62 g/mol
LogP3.59
Rot. Bonds3

About (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

(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 (PubChem CID 146338278) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146338278
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Name(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
SMILESCN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)OCCCC/C=C/C5)cc2)CC1
InChIInChI=1S/C28H32N8O2/c1-33-15-17-34(18-16-33)22-12-10-21(11-13-22)30-28-29-20-23-26(32-28)36-24-8-7-9-25(31-24)38-19-6-4-2-3-5-14-35(36)27(23)37/h3,5,7-13,20H,2,4,6,14-19H2,1H3,(H,29,30,32)/b5-3+
InChIKeyYUPPNZCCWVCDSV-HWKANZROSA-N
XLogP3.59
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 53.59
H-Bond Donors ≤ 51
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'}

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Related Compounds

(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-[(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,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)-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
(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
(12Z)-5-[3-methoxy-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-heptaen-9-one
CID 146338514
(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
(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)-5-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaen-9-one
CID 146338324
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 139434580
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-phenylpyrazolo[3,4-d]pyrimidin-3-one
CID 171351565
(12Z)-5-[[2-(4-methylpiperazin-1-yl)quinolin-6-yl]amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
CID 155362890

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCN(c2ccc(Nc3ncc4c(=O)n5n(c4n3)-c3cccc(n3)OCCCC/C=C/C5)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is YUPPNZCCWVCDSV-HWKANZROSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-33-15-17-34(18-16-33)22-12-10-21(11-13-22)30-28-29-20-23-26(32-28)36-24-8-7-9-25(31-24)38-19-6-4-2-3-5-14-35(36)27(23)37/h3,5,7-13,20H,2,4,6,14-19H2,1H3,(H,29,30,32)/b5-3+.
What are the key properties of (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?
(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 has a molecular weight of 512.62 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146338278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).