(16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-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

C30H37N5O2 — CID 16739870

IUPAC(16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-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
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCCC3)c(c2)C1
InChIInChI=1S/C30H37N5O2/c1-34-15-4-3-7-19-36-27-10-8-9-24(22-27)28-13-14-31-30(33-28)32-26-11-12-29(25(21-26)23-34)37-20-18-35-16-5-2-6-17-35/h3-4,8-14,21-22H,2,5-7,15-20,23H2,1H3,(H,31,32,33)/b4-3-
InChIKeyGOWRQMXPMZRPRM-ARJAWSKDSA-N
MW499.66 g/mol
LogP5.52
Rot. Bonds4

About (16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-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-piperidin-1-ylethoxy)-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 16739870) has the molecular formula C30H37N5O2 and a molecular weight of 499.66 g/mol. Its IUPAC name is (16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-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-piperidin-1-ylethoxy)-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 CID16739870
Molecular FormulaC30H37N5O2
Molecular Weight499.66 g/mol
Exact Mass499.29
IUPAC Name(16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-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
SMILESCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCCC3)c(c2)C1
InChIInChI=1S/C30H37N5O2/c1-34-15-4-3-7-19-36-27-10-8-9-24(22-27)28-13-14-31-30(33-28)32-26-11-12-29(25(21-26)23-34)37-20-18-35-16-5-2-6-17-35/h3-4,8-14,21-22H,2,5-7,15-20,23H2,1H3,(H,31,32,33)/b4-3-
InChIKeyGOWRQMXPMZRPRM-ARJAWSKDSA-N
XLogP5.52
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-piperidin-1-ylethoxy)-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-piperidin-1-ylethoxy)-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 16739870) is (16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-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-piperidin-1-ylethoxy)-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-piperidin-1-ylethoxy)-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 CN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2ccc(OCCN3CCCCC3)c(c2)C1.
What is the InChIKey of (16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-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 GOWRQMXPMZRPRM-ARJAWSKDSA-N. The full InChI is InChI=1S/C30H37N5O2/c1-34-15-4-3-7-19-36-27-10-8-9-24(22-27)28-13-14-31-30(33-28)32-26-11-12-29(25(21-26)23-34)37-20-18-35-16-5-2-6-17-35/h3-4,8-14,21-22H,2,5-7,15-20,23H2,1H3,(H,31,32,33)/b4-3-.
What are the key properties of (16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-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-piperidin-1-ylethoxy)-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 499.66 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14-methyl-11-(2-piperidin-1-ylethoxy)-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 16739870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).