13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C29H35N7O3 — CID 143318834

IUPAC13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(CCNCC(=O)N1CCC[C@H]1C#N)C(=O)NNC
InChIInChI=1S/C29H35N7O3/c1-18(31)19-7-9-24-20(14-19)5-6-21-15-22(27(32)38)8-10-25(21)29(24,28(39)35-33-2)11-12-34-17-26(37)36-13-3-4-23(36)16-30/h7-10,14-15,23,33-34H,1,3-6,11-13,17,31H2,2H3,(H2,32,38)(H,35,39)/t23-,29?/m0/s1
InChIKeyCERXAXHDEDYVAV-QASNXKAYSA-N
MW529.65 g/mol
LogP0.84
Rot. Bonds9

About 13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 143318834) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID143318834
Molecular FormulaC29H35N7O3
Molecular Weight529.65 g/mol
Exact Mass529.28
IUPAC Name13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESC=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(CCNCC(=O)N1CCC[C@H]1C#N)C(=O)NNC
InChIInChI=1S/C29H35N7O3/c1-18(31)19-7-9-24-20(14-19)5-6-21-15-22(27(32)38)8-10-25(21)29(24,28(39)35-33-2)11-12-34-17-26(37)36-13-3-4-23(36)16-30/h7-10,14-15,23,33-34H,1,3-6,11-13,17,31H2,2H3,(H2,32,38)(H,35,39)/t23-,29?/m0/s1
InChIKeyCERXAXHDEDYVAV-QASNXKAYSA-N
XLogP0.84
TPSA166.37 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.65
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 143318834) is 13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.
What is the SMILES notation for 13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is C=C(N)c1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(CCNCC(=O)N1CCC[C@H]1C#N)C(=O)NNC.
What is the InChIKey of 13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is CERXAXHDEDYVAV-QASNXKAYSA-N. The full InChI is InChI=1S/C29H35N7O3/c1-18(31)19-7-9-24-20(14-19)5-6-21-15-22(27(32)38)8-10-25(21)29(24,28(39)35-33-2)11-12-34-17-26(37)36-13-3-4-23(36)16-30/h7-10,14-15,23,33-34H,1,3-6,11-13,17,31H2,2H3,(H2,32,38)(H,35,39)/t23-,29?/m0/s1.
What are the key properties of 13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 529.65 g/mol, XLogP of 0.84, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-aminoethenyl)-2-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]ethyl]-2-(methylaminocarbamoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 143318834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).