N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide

C42H37N3O8S — CID 132596087

IUPACN-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide
SMILESCN(C)c1ccc2c(CC(=O)NCCCCCCNC(=O)CCc3ccc4c(=O)c5sc6c(=O)c7ccccc7c(=O)c6c5c(=O)c4c3)cc(=O)oc2c1
InChIInChI=1S/C42H37N3O8S/c1-45(2)25-13-15-26-24(21-34(48)53-31(26)22-25)20-33(47)44-18-8-4-3-7-17-43-32(46)16-12-23-11-14-29-30(19-23)38(50)36-35-37(49)27-9-5-6-10-28(27)39(51)41(35)54-42(36)40(29)52/h5-6,9-11,13-15,19,21-22H,3-4,7-8,12,16-18,20H2,1-2H3,(H,43,46)(H,44,47)
InChIKeyUJLSLTMOPALGEG-UHFFFAOYSA-N
MW743.84 g/mol
LogP4.82
Rot. Bonds13

About N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide

N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide (PubChem CID 132596087) has the molecular formula C42H37N3O8S and a molecular weight of 743.84 g/mol. Its IUPAC name is N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide.

Molecular Properties

Compound NameN-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide
PubChem CID132596087
Molecular FormulaC42H37N3O8S
Molecular Weight743.84 g/mol
Exact Mass743.23
IUPAC NameN-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide
SMILESCN(C)c1ccc2c(CC(=O)NCCCCCCNC(=O)CCc3ccc4c(=O)c5sc6c(=O)c7ccccc7c(=O)c6c5c(=O)c4c3)cc(=O)oc2c1
InChIInChI=1S/C42H37N3O8S/c1-45(2)25-13-15-26-24(21-34(48)53-31(26)22-25)20-33(47)44-18-8-4-3-7-17-43-32(46)16-12-23-11-14-29-30(19-23)38(50)36-35-37(49)27-9-5-6-10-28(27)39(51)41(35)54-42(36)40(29)52/h5-6,9-11,13-15,19,21-22H,3-4,7-8,12,16-18,20H2,1-2H3,(H,43,46)(H,44,47)
InChIKeyUJLSLTMOPALGEG-UHFFFAOYSA-N
XLogP4.82
TPSA159.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500743.84
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide
CID 71665698
2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
CID 2762622
methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate
CID 15290788
2-(7-methyl-2-oxochromen-4-yl)-N-(2-phenylethyl)acetamide
CID 41180238
5-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]pentylcarbamic acid
CID 87148125
N-methyl-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide
CID 118099450
7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane
CID 160633927
methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate
CID 164804467
(2R)-2-[[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide
CID 89378065
potassium 2-[7-(dimethylamino)-2-oxochromen-4-yl]ethylazanide
CID 155716771
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
CID 16889411
3-[4-(dimethylamino)phenyl]-N-(3-methoxypropyl)propanamide
CID 110464572

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide?
The IUPAC name of N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide (CID 132596087) is N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide.
What is the SMILES notation for N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide?
The canonical SMILES for N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide is CN(C)c1ccc2c(CC(=O)NCCCCCCNC(=O)CCc3ccc4c(=O)c5sc6c(=O)c7ccccc7c(=O)c6c5c(=O)c4c3)cc(=O)oc2c1.
What is the InChIKey of N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide?
The InChIKey is UJLSLTMOPALGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3O8S/c1-45(2)25-13-15-26-24(21-34(48)53-31(26)22-25)20-33(47)44-18-8-4-3-7-17-43-32(46)16-12-23-11-14-29-30(19-23)38(50)36-35-37(49)27-9-5-6-10-28(27)39(51)41(35)54-42(36)40(29)52/h5-6,9-11,13-15,19,21-22H,3-4,7-8,12,16-18,20H2,1-2H3,(H,43,46)(H,44,47).
What are the key properties of N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide?
N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide has a molecular weight of 743.84 g/mol, XLogP of 4.82, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide is sourced from PubChem (CID 132596087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).