10-(morpholine-4-carbonyl)-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

C25H27N5O4S — CID 86299379

IUPAC10-(morpholine-4-carbonyl)-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(C(=O)N3CCOCC3)ccc2OCCCCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C25H27N5O4S/c31-23-20-16-35-24(29-20)17-6-8-27-22(15-17)26-7-2-1-3-11-34-21-5-4-18(14-19(21)28-23)25(32)30-9-12-33-13-10-30/h4-6,8,14-16H,1-3,7,9-13H2,(H,26,27)(H,28,31)
InChIKeyXXRYMAICVBQZGS-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.90
Rot. Bonds1

About 10-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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 86299379) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 10-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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 CID86299379
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name10-(morpholine-4-carbonyl)-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(C(=O)N3CCOCC3)ccc2OCCCCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C25H27N5O4S/c31-23-20-16-35-24(29-20)17-6-8-27-22(15-17)26-7-2-1-3-11-34-21-5-4-18(14-19(21)28-23)25(32)30-9-12-33-13-10-30/h4-6,8,14-16H,1-3,7,9-13H2,(H,26,27)(H,28,31)
InChIKeyXXRYMAICVBQZGS-UHFFFAOYSA-N
XLogP3.90
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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 86299379) is 10-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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(C(=O)N3CCOCC3)ccc2OCCCCCNc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(morpholine-4-carbonyl)-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 XXRYMAICVBQZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c31-23-20-16-35-24(29-20)17-6-8-27-22(15-17)26-7-2-1-3-11-34-21-5-4-18(14-19(21)28-23)25(32)30-9-12-33-13-10-30/h4-6,8,14-16H,1-3,7,9-13H2,(H,26,27)(H,28,31).
What are the key properties of 10-(morpholine-4-carbonyl)-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-(morpholine-4-carbonyl)-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 493.59 g/mol, XLogP of 3.90, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(morpholine-4-carbonyl)-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 86299379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).