methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C28H30ClN9O3 — CID 155028925

About methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 155028925) has the molecular formula C28H30ClN9O3 and a molecular weight of 576.06 g/mol. Its IUPAC name is methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• PubChem CID: 155028925
• Molecular Formula: C28H30ClN9O3
• Molecular Weight: 576.06 g/mol
• Exact Mass: 575.22
• IUPAC Name: methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1/N=C/NN)c1nc(C#N)c-2[nH]1
• InChI: InChI=1S/C28H30ClN9O3/c1-41-28(40)35-19-8-9-20-23(14-19)32-12-4-2-3-5-22(27-37-24(15-30)26(20)38-27)36-25(39)11-6-17-13-18(29)7-10-21(17)33-16-34-31/h6-11,13-14,16,22,32H,2-5,12,31H2,1H3,(H,33,34)(H,35,40)(H,36,39)(H,37,38)/b11-6+/t22-/m0/s1
• InChIKey: XHEFXZDYXSFDHG-PQCZLFTGSA-N
• XLogP: 4.76
• TPSA: 182.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.06
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-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-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 155028925) is methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-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-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-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-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-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)NCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1/N=C/NN)c1nc(C#N)c-2[nH]1.

What is the InChIKey of methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The InChIKey is XHEFXZDYXSFDHG-PQCZLFTGSA-N. The full InChI is InChI=1S/C28H30ClN9O3/c1-41-28(40)35-19-8-9-20-23(14-19)32-12-4-2-3-5-22(27-37-24(15-30)26(20)38-27)36-25(39)11-6-17-13-18(29)7-10-21(17)33-16-34-31/h6-11,13-14,16,22,32H,2-5,12,31H2,1H3,(H,33,34)(H,35,40)(H,36,39)(H,37,38)/b11-6+/t22-/m0/s1.

What are the key properties of methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-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 4.76, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(14S)-14-[[(E)-3-[5-chloro-2-(hydrazinylmethylideneamino)phenyl]prop-2-enoyl]amino]-17-cyano-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 155028925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).