N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

C34H36N4O5 — CID 95374438

IUPACN-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
SMILESCCCCOCCCNC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(OC)cc4)N3C2=O)cc1
InChIInChI=1S/C34H36N4O5/c1-3-4-19-43-20-7-18-35-32(39)23-10-14-24(15-11-23)37-33(40)29-21-27-26-8-5-6-9-28(26)36-30(27)31(38(29)34(37)41)22-12-16-25(42-2)17-13-22/h5-6,8-17,29,31,36H,3-4,7,18-21H2,1-2H3,(H,35,39)/t29-,31-/m0/s1
InChIKeyNCBLKTIYZFGOJU-SMCANUKXSA-N
MW580.68 g/mol
LogP5.60
Rot. Bonds11

About N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide

N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide (PubChem CID 95374438) has the molecular formula C34H36N4O5 and a molecular weight of 580.68 g/mol. Its IUPAC name is N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
PubChem CID95374438
Molecular FormulaC34H36N4O5
Molecular Weight580.68 g/mol
Exact Mass580.27
IUPAC NameN-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
SMILESCCCCOCCCNC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(OC)cc4)N3C2=O)cc1
InChIInChI=1S/C34H36N4O5/c1-3-4-19-43-20-7-18-35-32(39)23-10-14-24(15-11-23)37-33(40)29-21-27-26-8-5-6-9-28(26)36-30(27)31(38(29)34(37)41)22-12-16-25(42-2)17-13-22/h5-6,8-17,29,31,36H,3-4,7,18-21H2,1-2H3,(H,35,39)/t29-,31-/m0/s1
InChIKeyNCBLKTIYZFGOJU-SMCANUKXSA-N
XLogP5.60
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

N-(3-butoxypropyl)-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 4869756
4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 95374341
N-butyl-4-[(10S,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 40825953
N-[2-(4-methoxyphenyl)ethyl]-4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 73256401
4-[10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-propylbenzamide
CID 4964949
4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoic acid
CID 4966438
(10S,15R)-10-(4-methoxyphenyl)-13-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
CID 1259399
4-[10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(4-phenylbutan-2-yl)benzamide
CID 73256445
4-[(10S,15S)-10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(2-phenylethyl)benzamide
CID 95374350
N-(3-butoxypropyl)-2-[(10R,15S)-10-(3-chlorophenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 95374229
N-[2-(cyclohexen-1-yl)ethyl]-4-[(10S,15S)-10-(3-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide
CID 95373448
ethyl 4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
CID 4838503

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?
The IUPAC name of N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide (CID 95374438) is N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide.
What is the SMILES notation for N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?
The canonical SMILES for N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide is CCCCOCCCNC(=O)c1ccc(N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4ccc(OC)cc4)N3C2=O)cc1.
What is the InChIKey of N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?
The InChIKey is NCBLKTIYZFGOJU-SMCANUKXSA-N. The full InChI is InChI=1S/C34H36N4O5/c1-3-4-19-43-20-7-18-35-32(39)23-10-14-24(15-11-23)37-33(40)29-21-27-26-8-5-6-9-28(26)36-30(27)31(38(29)34(37)41)22-12-16-25(42-2)17-13-22/h5-6,8-17,29,31,36H,3-4,7,18-21H2,1-2H3,(H,35,39)/t29-,31-/m0/s1.
What are the key properties of N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide?
N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide has a molecular weight of 580.68 g/mol, XLogP of 5.60, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-4-[(10S,15S)-10-(4-methoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzamide is sourced from PubChem (CID 95374438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).