2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide

C33H42N6O2 — CID 70318566

About 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide

2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide (PubChem CID 70318566) has the molecular formula C33H42N6O2 and a molecular weight of 554.74 g/mol. Its IUPAC name is 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide
• PubChem CID: 70318566
• Molecular Formula: C33H42N6O2
• Molecular Weight: 554.74 g/mol
• Exact Mass: 554.34
• IUPAC Name: 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide
• SMILES: C=C(NC)c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](C)NCC(=C)N1CCCC1C#N)C(N)=O
• InChI: InChI=1S/C33H42N6O2/c1-21(37-20-22(2)39-15-7-8-28(39)19-34)18-33(32(35)41)29-13-11-24(23(3)36-4)16-25(29)9-10-26-17-27(12-14-30(26)33)31(40)38(5)6/h11-14,16-17,21,28,36-37H,2-3,7-10,15,18,20H2,1,4-6H3,(H2,35,41)/t21-,28?,33?/m1/s1
• InChIKey: NRXMHLDZOODFRP-QEXLZIFBSA-N
• XLogP: 3.32
• TPSA: 114.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.74
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

The IUPAC name of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide (CID 70318566) is 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide.

What is the SMILES notation for 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

The canonical SMILES for 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide is C=C(NC)c1ccc2c(c1)CCc1cc(C(=O)N(C)C)ccc1C2(C[C@@H](C)NCC(=C)N1CCCC1C#N)C(N)=O.

What is the InChIKey of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

The InChIKey is NRXMHLDZOODFRP-QEXLZIFBSA-N. The full InChI is InChI=1S/C33H42N6O2/c1-21(37-20-22(2)39-15-7-8-28(39)19-34)18-33(32(35)41)29-13-11-24(23(3)36-4)16-25(29)9-10-26-17-27(12-14-30(26)33)31(40)38(5)6/h11-14,16-17,21,28,36-37H,2-3,7-10,15,18,20H2,1,4-6H3,(H2,35,41)/t21-,28?,33?/m1/s1.

What are the key properties of 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide has a molecular weight of 554.74 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-6-N,6-N-dimethyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide is sourced from PubChem (CID 70318566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).