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

C17H22N6O3 — CID 138526392

IUPACmethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](N)CCC[C@H](N)c1ncc-2[nH]1
InChIInChI=1S/C17H22N6O3/c1-26-17(25)21-9-5-6-10-13(7-9)23-16(24)12(19)4-2-3-11(18)15-20-8-14(10)22-15/h5-8,11-12H,2-4,18-19H2,1H3,(H,20,22)(H,21,25)(H,23,24)/t11-,12+/m0/s1
InChIKeyIJUISZQOEDDGLJ-NWDGAFQWSA-N
MW358.40 g/mol
LogP1.70
Rot. Bonds1

About 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

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 (PubChem CID 138526392) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID138526392
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Namemethyl 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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](N)CCC[C@H](N)c1ncc-2[nH]1
InChIInChI=1S/C17H22N6O3/c1-26-17(25)21-9-5-6-10-13(7-9)23-16(24)12(19)4-2-3-11(18)15-20-8-14(10)22-15/h5-8,11-12H,2-4,18-19H2,1H3,(H,20,22)(H,21,25)(H,23,24)/t11-,12+/m0/s1
InChIKeyIJUISZQOEDDGLJ-NWDGAFQWSA-N
XLogP1.70
TPSA148.15 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 51.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-[(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
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-[(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-[(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
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
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
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-[(10R,14S)-14-amino-17-methoxy-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
CID 90060462

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](N)CCC[C@H](N)c1ncc-2[nH]1.
What is the InChIKey of 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?
The InChIKey is IJUISZQOEDDGLJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-26-17(25)21-9-5-6-10-13(7-9)23-16(24)12(19)4-2-3-11(18)15-20-8-14(10)22-15/h5-8,11-12H,2-4,18-19H2,1H3,(H,20,22)(H,21,25)(H,23,24)/t11-,12+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 358.40 g/mol, XLogP of 1.70, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138526392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).