14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid

C19H22N4O5 — CID 145303852

IUPAC14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
SMILESCOC(=O)Nc1ccc2c(c1)NC(C(=O)O)CCCCC(C=O)c1ncc-2[nH]1
InChIInChI=1S/C19H22N4O5/c1-28-19(27)21-12-6-7-13-15(8-12)22-14(18(25)26)5-3-2-4-11(10-24)17-20-9-16(13)23-17/h6-11,14,22H,2-5H2,1H3,(H,20,23)(H,21,27)(H,25,26)
InChIKeyGIUAEPZLDINOBJ-UHFFFAOYSA-N
MW386.41 g/mol
LogP2.98
Rot. Bonds3

About 14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid

14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid (PubChem CID 145303852) has the molecular formula C19H22N4O5 and a molecular weight of 386.41 g/mol. Its IUPAC name is 14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid.

Molecular Properties

Compound Name14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
PubChem CID145303852
Molecular FormulaC19H22N4O5
Molecular Weight386.41 g/mol
Exact Mass386.16
IUPAC Name14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid
SMILESCOC(=O)Nc1ccc2c(c1)NC(C(=O)O)CCCCC(C=O)c1ncc-2[nH]1
InChIInChI=1S/C19H22N4O5/c1-28-19(27)21-12-6-7-13-15(8-12)22-14(18(25)26)5-3-2-4-11(10-24)17-20-9-16(13)23-17/h6-11,14,22H,2-5H2,1H3,(H,20,23)(H,21,27)(H,25,26)
InChIKeyGIUAEPZLDINOBJ-UHFFFAOYSA-N
XLogP2.98
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid with MolForge

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Related Compounds

methyl 2-[(9R,14S)-14-amino-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-yl]acetate
CID 156631699
methyl N-[(9R,14S)-14-amino-9-(phenylmethoxycarbamoyl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155029147
methyl N-[(10R,14S)-10,14-diamino-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 138526392
methyl N-[(9S,14S)-14-amino-9-(4-methyl-1,3-thiazol-2-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 156631718
methyl N-[(14S)-14-amino-9-(1,3-thiazol-4-yl)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155029024
ethyl 5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-14-carboxylate
CID 129101944
methyl N-[(15S)-15-amino-11-hydroxy-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
CID 155029011
methyl N-[(14S)-14-amino-11-methyl-9-oxo-8,11,16,18-tetrazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 155028996
[2-[(14S)-5-(methoxycarbonylamino)-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-14-yl]-1-oxo-3H-isoindol-5-yl]methylazanium
CID 138403319
methyl N-[(12Z,15S)-15-amino-10,10-difluoro-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 155028992
methyl N-[14-[4-(3,6-dichloro-2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-10-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
CID 78055911
methyl N-[(12Z,15S)-15-amino-17,19-diazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
CID 155028979

Frequently Asked Questions

What is the IUPAC name of 14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
The IUPAC name of 14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid (CID 145303852) is 14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid.
What is the SMILES notation for 14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
The canonical SMILES for 14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid is COC(=O)Nc1ccc2c(c1)NC(C(=O)O)CCCCC(C=O)c1ncc-2[nH]1.
What is the InChIKey of 14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
The InChIKey is GIUAEPZLDINOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5/c1-28-19(27)21-12-6-7-13-15(8-12)22-14(18(25)26)5-3-2-4-11(10-24)17-20-9-16(13)23-17/h6-11,14,22H,2-5H2,1H3,(H,20,23)(H,21,27)(H,25,26).
What are the key properties of 14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid?
14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid has a molecular weight of 386.41 g/mol, XLogP of 2.98, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-formyl-5-(methoxycarbonylamino)-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaene-9-carboxylic acid is sourced from PubChem (CID 145303852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).