N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide

C27H32N6O4S — CID 86299377

IUPACN-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2
InChIInChI=1S/C27H32N6O4S/c34-25(30-9-10-33-11-14-36-15-12-33)19-4-5-23-21(16-19)31-26(35)22-18-38-27(32-22)20-6-8-29-24(17-20)28-7-2-1-3-13-37-23/h4-6,8,16-18H,1-3,7,9-15H2,(H,28,29)(H,30,34)(H,31,35)
InChIKeyUEBNLOLVQSLYFG-UHFFFAOYSA-N
MW536.66 g/mol
LogP3.49
Rot. Bonds4

About N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide

N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide (PubChem CID 86299377) has the molecular formula C27H32N6O4S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide
PubChem CID86299377
Molecular FormulaC27H32N6O4S
Molecular Weight536.66 g/mol
Exact Mass536.22
IUPAC NameN-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2
InChIInChI=1S/C27H32N6O4S/c34-25(30-9-10-33-11-14-36-15-12-33)19-4-5-23-21(16-19)31-26(35)22-18-38-27(32-22)20-6-8-29-24(17-20)28-7-2-1-3-13-37-23/h4-6,8,16-18H,1-3,7,9-15H2,(H,28,29)(H,30,34)(H,31,35)
InChIKeyUEBNLOLVQSLYFG-UHFFFAOYSA-N
XLogP3.49
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.66
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide (CID 86299377) is N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide is O=C(NCCN1CCOCC1)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide?
The InChIKey is UEBNLOLVQSLYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4S/c34-25(30-9-10-33-11-14-36-15-12-33)19-4-5-23-21(16-19)31-26(35)22-18-38-27(32-22)20-6-8-29-24(17-20)28-7-2-1-3-13-37-23/h4-6,8,16-18H,1-3,7,9-15H2,(H,28,29)(H,30,34)(H,31,35).
What are the key properties of N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide?
N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide has a molecular weight of 536.66 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-6-oxo-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-octaene-10-carboxamide is sourced from PubChem (CID 86299377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).