Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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

C₃₀H₂₈Cl₂N₆O₄ — CID 155517793

About Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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

Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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 (PubChem CID 155517793) has the molecular formula C₃₀H₂₈Cl₂N₆O₄ and a molecular weight of 607.50 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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.

Molecular Properties

• Compound Name: Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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
• PubChem CID: 155517793
• Molecular Formula: C₃₀H₂₈Cl₂N₆O₄
• Molecular Weight: 607.50 g/mol
• Exact Mass: 606.15
• IUPAC Name: methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3Cl)c1)c1cc-2ccn1
• InChI: InChI=1S/C30H28Cl2N6O4/c1-17-5-3-7-23(36-29(40)19-15-34-38(16-19)26-8-4-6-22(31)27(26)32)25-13-18(11-12-33-25)21-10-9-20(35-30(41)42-2)14-24(21)37-28(17)39/h4,6,8-17,23H,3,5,7H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/t17-,23+/m1/s1
• InChIKey: PEPSMWYBLVIGHF-HXOBKFHXSA-N
• XLogP: 6.65
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.50
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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?

The IUPAC name of Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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 155517793) is methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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.

What is the SMILES notation for Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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?

The canonical SMILES for Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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 is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1cnn(-c3cccc(Cl)c3Cl)c1)c1cc-2ccn1.

What is the InChIKey of Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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?

The InChIKey is PEPSMWYBLVIGHF-HXOBKFHXSA-N. The full InChI is InChI=1S/C30H28Cl2N6O4/c1-17-5-3-7-23(36-29(40)19-15-34-38(16-19)26-8-4-6-22(31)27(26)32)25-13-18(11-12-33-25)21-10-9-20(35-30(41)42-2)14-24(21)37-28(17)39/h4,6,8-17,23H,3,5,7H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/t17-,23+/m1/s1.

What are the key properties of Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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?

Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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 has a molecular weight of 607.50 g/mol, XLogP of 6.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)pyrazole-4-carbonyl]amino]-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 is sourced from PubChem (CID 155517793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155517793 — identifiers, structure, computed properties (public domain)

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