N-[2-(dimethylamino)ethyl]-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

C25H30N6O3S — CID 86299341

IUPACN-[2-(dimethylamino)ethyl]-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
SMILESCN(C)CCNC(=O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2
InChIInChI=1S/C25H30N6O3S/c1-31(2)12-11-28-23(32)17-6-7-21-19(14-17)29-24(33)20-16-35-25(30-20)18-8-10-27-22(15-18)26-9-4-3-5-13-34-21/h6-8,10,14-16H,3-5,9,11-13H2,1-2H3,(H,26,27)(H,28,32)(H,29,33)
InChIKeyYMLKZJBKPLXVKE-UHFFFAOYSA-N
MW494.62 g/mol
LogP3.72
Rot. Bonds4

About N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 86299341) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 CID86299341
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC NameN-[2-(dimethylamino)ethyl]-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
SMILESCN(C)CCNC(=O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2
InChIInChI=1S/C25H30N6O3S/c1-31(2)12-11-28-23(32)17-6-7-21-19(14-17)29-24(33)20-16-35-25(30-20)18-8-10-27-22(15-18)26-9-4-3-5-13-34-21/h6-8,10,14-16H,3-5,9,11-13H2,1-2H3,(H,26,27)(H,28,32)(H,29,33)
InChIKeyYMLKZJBKPLXVKE-UHFFFAOYSA-N
XLogP3.72
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 86299341) is N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 CN(C)CCNC(=O)c1ccc2c(c1)NC(=O)c1csc(n1)-c1ccnc(c1)NCCCCCO2.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-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 YMLKZJBKPLXVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-31(2)12-11-28-23(32)17-6-7-21-19(14-17)29-24(33)20-16-35-25(30-20)18-8-10-27-22(15-18)26-9-4-3-5-13-34-21/h6-8,10,14-16H,3-5,9,11-13H2,1-2H3,(H,26,27)(H,28,32)(H,29,33).
What are the key properties of N-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 494.62 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-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 86299341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).