(13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione

C33H38N6O2 — CID 91884579

IUPAC(13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione
SMILESCc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(-c3ccc(N4CCNCC4)nc3)cc3c1c(cn3C(C)C)C/C=C\CC2
InChIInChI=1S/C33H38N6O2/c1-21(2)39-20-25-8-6-4-5-7-23-15-22(3)37-33(41)28(23)19-36-32(40)27-16-26(17-29(39)31(25)27)24-9-10-30(35-18-24)38-13-11-34-12-14-38/h4,6,9-10,15-18,20-21,34H,5,7-8,11-14,19H2,1-3H3,(H,36,40)(H,37,41)/b6-4-
InChIKeyGMAFAVDEQFGQCC-XQRVVYSFSA-N
MW550.71 g/mol
LogP4.67
Rot. Bonds3

About (13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione

(13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione (PubChem CID 91884579) has the molecular formula C33H38N6O2 and a molecular weight of 550.71 g/mol. Its IUPAC name is (13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione.

Molecular Properties

Compound Name(13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione
PubChem CID91884579
Molecular FormulaC33H38N6O2
Molecular Weight550.71 g/mol
Exact Mass550.31
IUPAC Name(13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione
SMILESCc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(-c3ccc(N4CCNCC4)nc3)cc3c1c(cn3C(C)C)C/C=C\CC2
InChIInChI=1S/C33H38N6O2/c1-21(2)39-20-25-8-6-4-5-7-23-15-22(3)37-33(41)28(23)19-36-32(40)27-16-26(17-29(39)31(25)27)24-9-10-30(35-18-24)38-13-11-34-12-14-38/h4,6,9-10,15-18,20-21,34H,5,7-8,11-14,19H2,1-3H3,(H,36,40)(H,37,41)/b6-4-
InChIKeyGMAFAVDEQFGQCC-XQRVVYSFSA-N
XLogP4.67
TPSA95.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione?
The IUPAC name of (13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione (CID 91884579) is (13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione.
What is the SMILES notation for (13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione?
The canonical SMILES for (13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione is Cc1cc2c(c(=O)[nH]1)CNC(=O)c1cc(-c3ccc(N4CCNCC4)nc3)cc3c1c(cn3C(C)C)C/C=C\CC2.
What is the InChIKey of (13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione?
The InChIKey is GMAFAVDEQFGQCC-XQRVVYSFSA-N. The full InChI is InChI=1S/C33H38N6O2/c1-21(2)39-20-25-8-6-4-5-7-23-15-22(3)37-33(41)28(23)19-36-32(40)27-16-26(17-29(39)31(25)27)24-9-10-30(35-18-24)38-13-11-34-12-14-38/h4,6,9-10,15-18,20-21,34H,5,7-8,11-14,19H2,1-3H3,(H,36,40)(H,37,41)/b6-4-.
What are the key properties of (13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione?
(13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione has a molecular weight of 550.71 g/mol, XLogP of 4.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (13E)-8-methyl-21-(6-piperazin-1-yl-3-pyridinyl)-18-propan-2-yl-3,7,18-triazatetracyclo[14.6.1.05,10.019,23]tricosa-1(23),5(10),8,13,16,19,21-heptaene-2,6-dione is sourced from PubChem (CID 91884579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).