(16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

C29H35N5O2 — CID 171081343

IUPAC(16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
SMILESC1=C/CN(CCOC2CCNCC2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIInChI=1S/C29H35N5O2/c1-2-16-34(17-19-36-26-10-13-30-14-11-26)22-23-6-4-8-25(20-23)32-29-31-15-12-28(33-29)24-7-5-9-27(21-24)35-18-3-1/h1-2,4-9,12,15,20-21,26,30H,3,10-11,13-14,16-19,22H2,(H,31,32,33)/b2-1+
InChIKeyIHQPXRIMSRZXKI-OWOJBTEDSA-N
MW485.63 g/mol
LogP4.80
Rot. Bonds4

About (16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene

(16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene (PubChem CID 171081343) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is (16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene.

Molecular Properties

Compound Name(16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
PubChem CID171081343
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name(16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
SMILESC1=C/CN(CCOC2CCNCC2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1
InChIInChI=1S/C29H35N5O2/c1-2-16-34(17-19-36-26-10-13-30-14-11-26)22-23-6-4-8-25(20-23)32-29-31-15-12-28(33-29)24-7-5-9-27(21-24)35-18-3-1/h1-2,4-9,12,15,20-21,26,30H,3,10-11,13-14,16-19,22H2,(H,31,32,33)/b2-1+
InChIKeyIHQPXRIMSRZXKI-OWOJBTEDSA-N
XLogP4.80
TPSA71.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The IUPAC name of (16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene (CID 171081343) is (16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene.
What is the SMILES notation for (16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The canonical SMILES for (16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene is C1=C/CN(CCOC2CCNCC2)Cc2cccc(c2)Nc2nccc(n2)-c2cccc(c2)OCC/1.
What is the InChIKey of (16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
The InChIKey is IHQPXRIMSRZXKI-OWOJBTEDSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-2-16-34(17-19-36-26-10-13-30-14-11-26)22-23-6-4-8-25(20-23)32-29-31-15-12-28(33-29)24-7-5-9-27(21-24)35-18-3-1/h1-2,4-9,12,15,20-21,26,30H,3,10-11,13-14,16-19,22H2,(H,31,32,33)/b2-1+.
What are the key properties of (16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene?
(16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene has a molecular weight of 485.63 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene is sourced from PubChem (CID 171081343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).