13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide

C29H34N6O2 — CID 143416045

About 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide

13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide (PubChem CID 143416045) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide
• PubChem CID: 143416045
• Molecular Formula: C29H34N6O2
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.27
• IUPAC Name: 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide
• SMILES: C=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(CCNCC(=C)N1CCC[C@H]1C#N)C(N)=O
• InChI: InChI=1S/C29H34N6O2/c1-18(35-13-3-4-24(35)16-30)17-34-12-11-29(28(33)37)25-9-7-20(19(2)31)14-21(25)5-6-22-15-23(27(32)36)8-10-26(22)29/h7-10,14-15,24,34H,1-6,11-13,17,31H2,(H2,32,36)(H2,33,37)/t24-,29?/m0/s1
• InChIKey: MMQDBJJEMSBRGF-CTLOQAHHSA-N
• XLogP: 2.07
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

The IUPAC name of 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide (CID 143416045) is 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]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 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

The canonical SMILES for 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide is C=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(CCNCC(=C)N1CCC[C@H]1C#N)C(N)=O.

What is the InChIKey of 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

The InChIKey is MMQDBJJEMSBRGF-CTLOQAHHSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-18(35-13-3-4-24(35)16-30)17-34-12-11-29(28(33)37)25-9-7-20(19(2)31)14-21(25)5-6-22-15-23(27(32)36)8-10-26(22)29/h7-10,14-15,24,34H,1-6,11-13,17,31H2,(H2,32,36)(H2,33,37)/t24-,29?/m0/s1.

What are the key properties of 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide?

13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide has a molecular weight of 498.63 g/mol, XLogP of 2.07, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(1-aminoethenyl)-2-[2-[2-[(2S)-2-cyanopyrrolidin-1-yl]prop-2-enylamino]ethyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-2,6-dicarboxamide is sourced from PubChem (CID 143416045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).