(12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-15,18-dioxa-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

C27H30N8O3 — CID 146338313

IUPAC(12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-15,18-dioxa-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)OCCOC/C=C/C5)cc2)CC1
InChIInChI=1S/C27H30N8O3/c1-32-12-14-33(15-13-32)21-9-7-20(8-10-21)29-27-28-19-22-25(31-27)35-23-5-4-6-24(30-23)38-18-17-37-16-3-2-11-34(35)26(22)36/h2-10,19H,11-18H2,1H3,(H,28,29,31)/b3-2+
InChIKeyKWRHIHVQDOCHAL-NSCUHMNNSA-N
MW514.59 g/mol
LogP2.44
Rot. Bonds3

About (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-15,18-dioxa-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]-15,18-dioxa-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 146338313) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-15,18-dioxa-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]-15,18-dioxa-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 CID146338313
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name(12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-15,18-dioxa-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)OCCOC/C=C/C5)cc2)CC1
InChIInChI=1S/C27H30N8O3/c1-32-12-14-33(15-13-32)21-9-7-20(8-10-21)29-27-28-19-22-25(31-27)35-23-5-4-6-24(30-23)38-18-17-37-16-3-2-11-34(35)26(22)36/h2-10,19H,11-18H2,1H3,(H,28,29,31)/b3-2+
InChIKeyKWRHIHVQDOCHAL-NSCUHMNNSA-N
XLogP2.44
TPSA102.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-15,18-dioxa-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]-15,18-dioxa-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 146338313) is (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-15,18-dioxa-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]-15,18-dioxa-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]-15,18-dioxa-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)OCCOC/C=C/C5)cc2)CC1.
What is the InChIKey of (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-15,18-dioxa-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 KWRHIHVQDOCHAL-NSCUHMNNSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-32-12-14-33(15-13-32)21-9-7-20(8-10-21)29-27-28-19-22-25(31-27)35-23-5-4-6-24(30-23)38-18-17-37-16-3-2-11-34(35)26(22)36/h2-10,19H,11-18H2,1H3,(H,28,29,31)/b3-2+.
What are the key properties of (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-15,18-dioxa-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]-15,18-dioxa-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 514.59 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12E)-5-[4-(4-methylpiperazin-1-yl)anilino]-15,18-dioxa-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 146338313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).