10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one

C28H35N5O2S — CID 90431432

IUPAC10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
SMILESO=C1Nc2cc(CCCN3CCCCC3)ccc2OCCCCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C28H35N5O2S/c34-27-24-20-36-28(32-24)22-11-13-30-26(19-22)29-12-3-1-6-17-35-25-10-9-21(18-23(25)31-27)8-7-16-33-14-4-2-5-15-33/h9-11,13,18-20H,1-8,12,14-17H2,(H,29,30)(H,31,34)
InChIKeyWBWQWBRBEMFDNW-UHFFFAOYSA-N
MW505.69 g/mol
LogP5.85
Rot. Bonds4

About 10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one

10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one (PubChem CID 90431432) has the molecular formula C28H35N5O2S and a molecular weight of 505.69 g/mol. Its IUPAC name is 10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one.

Molecular Properties

Compound Name10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
PubChem CID90431432
Molecular FormulaC28H35N5O2S
Molecular Weight505.69 g/mol
Exact Mass505.25
IUPAC Name10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one
SMILESO=C1Nc2cc(CCCN3CCCCC3)ccc2OCCCCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C28H35N5O2S/c34-27-24-20-36-28(32-24)22-11-13-30-26(19-22)29-12-3-1-6-17-35-25-10-9-21(18-23(25)31-27)8-7-16-33-14-4-2-5-15-33/h9-11,13,18-20H,1-8,12,14-17H2,(H,29,30)(H,31,34)
InChIKeyWBWQWBRBEMFDNW-UHFFFAOYSA-N
XLogP5.85
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
The IUPAC name of 10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one (CID 90431432) is 10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one.
What is the SMILES notation for 10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
The canonical SMILES for 10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one is O=C1Nc2cc(CCCN3CCCCC3)ccc2OCCCCCNc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
The InChIKey is WBWQWBRBEMFDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S/c34-27-24-20-36-28(32-24)22-11-13-30-26(19-22)29-12-3-1-6-17-35-25-10-9-21(18-23(25)31-27)8-7-16-33-14-4-2-5-15-33/h9-11,13,18-20H,1-8,12,14-17H2,(H,29,30)(H,31,34).
What are the key properties of 10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one?
10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one has a molecular weight of 505.69 g/mol, XLogP of 5.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-piperidin-1-ylpropyl)-14-oxa-3-thia-7,20,22,26-tetrazatetracyclo[19.3.1.12,5.08,13]hexacosa-1(25),2(26),4,8(13),9,11,21,23-octaen-6-one is sourced from PubChem (CID 90431432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).