3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide

C23H27N5O3 — CID 167254032

IUPAC3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide
SMILESCOCCC(=O)NCCC(=O)N1Cc2ccccc2C2=C(NN(C)N2)c2ccccc21
InChIInChI=1S/C23H27N5O3/c1-27-25-22-17-8-4-3-7-16(17)15-28(19-10-6-5-9-18(19)23(22)26-27)21(30)11-13-24-20(29)12-14-31-2/h3-10,25-26H,11-15H2,1-2H3,(H,24,29)
InChIKeyWNTNEXTVXMIJGT-UHFFFAOYSA-N
MW421.50 g/mol
LogP1.86
Rot. Bonds6

About 3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide

3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide (PubChem CID 167254032) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide.

Molecular Properties

Compound Name3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide
PubChem CID167254032
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide
SMILESCOCCC(=O)NCCC(=O)N1Cc2ccccc2C2=C(NN(C)N2)c2ccccc21
InChIInChI=1S/C23H27N5O3/c1-27-25-22-17-8-4-3-7-16(17)15-28(19-10-6-5-9-18(19)23(22)26-27)21(30)11-13-24-20(29)12-14-31-2/h3-10,25-26H,11-15H2,1-2H3,(H,24,29)
InChIKeyWNTNEXTVXMIJGT-UHFFFAOYSA-N
XLogP1.86
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-tert-butyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl)-3-oxopropyl]-3-(2-methoxyethoxymethoxymethoxy)propanamide
CID 156656700
N-[3-[(11Z)-12-amino-11-[amino(2-methoxyethyl)amino]-6H-benzo[c][1]benzazocin-5-yl]-3-oxopropyl]-4-methoxy-4-methylpentanamide
CID 175626188
N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
CID 170930390
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
methyl 6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexanoate
CID 170936642
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-4-oxobutanamide
CID 170905113
N-[3-[5-[2-(3-methylbutoxy)ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]-3-propoxypropanamide
CID 129140705
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]propanamide
CID 172946273
N-[3-[3-[2-[2-(2-azidoethoxy)ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl]-3-oxopropyl]-3-[2-(3,4-dibromo-2,5-dioxopyrrol-1-yl)ethoxy]propanamide
CID 129140640
2-[13-[4-[2-(2-methoxyethoxy)ethylamino]-4-oxobutanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-5-yl]ethyl heptanoate
CID 158636047
4-methyl-N-[3-oxo-3-[3-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]propyl]pentanamide
CID 177341730
6-[[3-[5-(5-carboxypentyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaen-13-yl]-3-oxopropyl]amino]-6-oxohexanoic acid
CID 166730805

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide?
The IUPAC name of 3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide (CID 167254032) is 3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide.
What is the SMILES notation for 3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide?
The canonical SMILES for 3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide is COCCC(=O)NCCC(=O)N1Cc2ccccc2C2=C(NN(C)N2)c2ccccc21.
What is the InChIKey of 3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide?
The InChIKey is WNTNEXTVXMIJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-27-25-22-17-8-4-3-7-16(17)15-28(19-10-6-5-9-18(19)23(22)26-27)21(30)11-13-24-20(29)12-14-31-2/h3-10,25-26H,11-15H2,1-2H3,(H,24,29).
What are the key properties of 3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide?
3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide has a molecular weight of 421.50 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-(4-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),7,9,11,15,17-heptaen-13-yl)-3-oxopropyl]propanamide is sourced from PubChem (CID 167254032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).