(16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

C30H38N6O2 — CID 16739867

IUPAC(16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCN1CCN(CCOc2ccc3cc2CN(C)C/C=C\CCOc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIInChI=1S/C30H38N6O2/c1-34-14-16-36(17-15-34)18-20-38-29-10-9-26-21-25(29)23-35(2)13-4-3-5-19-37-27-8-6-7-24(22-27)28-11-12-31-30(32-26)33-28/h3-4,6-12,21-22H,5,13-20,23H2,1-2H3,(H,31,32,33)/b4-3-
InChIKeyJZZOHGCQTMNNHS-ARJAWSKDSA-N
MW514.67 g/mol
LogP4.28
Rot. Bonds4

About (16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene

(16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (PubChem CID 16739867) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is (16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.

Molecular Properties

Compound Name(16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
PubChem CID16739867
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name(16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
SMILESCN1CCN(CCOc2ccc3cc2CN(C)C/C=C\CCOc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIInChI=1S/C30H38N6O2/c1-34-14-16-36(17-15-34)18-20-38-29-10-9-26-21-25(29)23-35(2)13-4-3-5-19-37-27-8-6-7-24(22-27)28-11-12-31-30(32-26)33-28/h3-4,6-12,21-22H,5,13-20,23H2,1-2H3,(H,31,32,33)/b4-3-
InChIKeyJZZOHGCQTMNNHS-ARJAWSKDSA-N
XLogP4.28
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The IUPAC name of (16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene (CID 16739867) is (16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene.
What is the SMILES notation for (16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The canonical SMILES for (16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is CN1CCN(CCOc2ccc3cc2CN(C)C/C=C\CCOc2cccc(c2)-c2ccnc(n2)N3)CC1.
What is the InChIKey of (16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
The InChIKey is JZZOHGCQTMNNHS-ARJAWSKDSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-34-14-16-36(17-15-34)18-20-38-29-10-9-26-21-25(29)23-35(2)13-4-3-5-19-37-27-8-6-7-24(22-27)28-11-12-31-30(32-26)33-28/h3-4,6-12,21-22H,5,13-20,23H2,1-2H3,(H,31,32,33)/b4-3-.
What are the key properties of (16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene?
(16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene has a molecular weight of 514.67 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14-methyl-11-[2-(4-methylpiperazin-1-yl)ethoxy]-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene is sourced from PubChem (CID 16739867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).