13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C32H37N7O2 — CID 70321131

IUPAC13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)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(C[C@@H](C)NCC(=C)N1CCCC1C#N)c1nnc(C)o1
InChIInChI=1S/C32H37N7O2/c1-19(36-18-20(2)39-13-5-6-27(39)17-33)16-32(31-38-37-22(4)41-31)28-11-9-23(21(3)34)14-24(28)7-8-25-15-26(30(35)40)10-12-29(25)32/h9-12,14-15,19,27,36H,2-3,5-8,13,16,18,34H2,1,4H3,(H2,35,40)/t19-,27?,32?/m1/s1
InChIKeyNCOFNQMRARADRJ-NIKAVSFQSA-N
MW551.70 g/mol
LogP3.71
Rot. Bonds9

About 13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70321131) has the molecular formula C32H37N7O2 and a molecular weight of 551.70 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)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-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70321131
Molecular FormulaC32H37N7O2
Molecular Weight551.70 g/mol
Exact Mass551.30
IUPAC Name13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)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(C[C@@H](C)NCC(=C)N1CCCC1C#N)c1nnc(C)o1
InChIInChI=1S/C32H37N7O2/c1-19(36-18-20(2)39-13-5-6-27(39)17-33)16-32(31-38-37-22(4)41-31)28-11-9-23(21(3)34)14-24(28)7-8-25-15-26(30(35)40)10-12-29(25)32/h9-12,14-15,19,27,36H,2-3,5-8,13,16,18,34H2,1,4H3,(H2,35,40)/t19-,27?,32?/m1/s1
InChIKeyNCOFNQMRARADRJ-NIKAVSFQSA-N
XLogP3.71
TPSA147.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.70
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)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-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)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-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70321131) is 13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)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-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)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-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)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(C[C@@H](C)NCC(=C)N1CCCC1C#N)c1nnc(C)o1.
What is the InChIKey of 13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is NCOFNQMRARADRJ-NIKAVSFQSA-N. The full InChI is InChI=1S/C32H37N7O2/c1-19(36-18-20(2)39-13-5-6-27(39)17-33)16-32(31-38-37-22(4)41-31)28-11-9-23(21(3)34)14-24(28)7-8-25-15-26(30(35)40)10-12-29(25)32/h9-12,14-15,19,27,36H,2-3,5-8,13,16,18,34H2,1,4H3,(H2,35,40)/t19-,27?,32?/m1/s1.
What are the key properties of 13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 551.70 g/mol, XLogP of 3.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-aminoethenyl)-2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-2-(5-methyl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70321131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).