methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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

C29H30ClN7O4 — CID 139208764

IUPACmethyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3)c1C)c1ncc-2[nH]1
InChIInChI=1S/C29H30ClN7O4/c1-16-6-4-9-23(35-28(39)22-14-32-37(17(22)2)20-8-5-7-18(30)12-20)26-31-15-25(34-26)21-11-10-19(33-29(40)41-3)13-24(21)36-27(16)38/h5,7-8,10-16,23H,4,6,9H2,1-3H3,(H,31,34)(H,33,40)(H,35,39)(H,36,38)/t16-,23+/m1/s1
InChIKeyNPIYBJMZMYGEER-MWTRTKDXSA-N
MW576.06 g/mol
LogP5.63
Rot. Bonds4

About methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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

methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 (PubChem CID 139208764) has the molecular formula C29H30ClN7O4 and a molecular weight of 576.06 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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
PubChem CID139208764
Molecular FormulaC29H30ClN7O4
Molecular Weight576.06 g/mol
Exact Mass575.20
IUPAC Namemethyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3)c1C)c1ncc-2[nH]1
InChIInChI=1S/C29H30ClN7O4/c1-16-6-4-9-23(35-28(39)22-14-32-37(17(22)2)20-8-5-7-18(30)12-20)26-31-15-25(34-26)21-11-10-19(33-29(40)41-3)13-24(21)36-27(16)38/h5,7-8,10-16,23H,4,6,9H2,1-3H3,(H,31,34)(H,33,40)(H,35,39)(H,36,38)/t16-,23+/m1/s1
InChIKeyNPIYBJMZMYGEER-MWTRTKDXSA-N
XLogP5.63
TPSA143.03 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.06
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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?
The IUPAC name of methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 139208764) is methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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.
What is the SMILES notation for methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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?
The canonical SMILES for methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3)c1C)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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?
The InChIKey is NPIYBJMZMYGEER-MWTRTKDXSA-N. The full InChI is InChI=1S/C29H30ClN7O4/c1-16-6-4-9-23(35-28(39)22-14-32-37(17(22)2)20-8-5-7-18(30)12-20)26-31-15-25(34-26)21-11-10-19(33-29(40)41-3)13-24(21)36-27(16)38/h5,7-8,10-16,23H,4,6,9H2,1-3H3,(H,31,34)(H,33,40)(H,35,39)(H,36,38)/t16-,23+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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?
methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 has a molecular weight of 576.06 g/mol, XLogP of 5.63, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-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 is sourced from PubChem (CID 139208764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).