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

C30H37N7O — CID 70321587

IUPAC13-(1-aminoethenyl)-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)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(=C)N1CCCC1C#N)/C(N)=N/C
InChIInChI=1S/C30H37N7O/c1-19(37-14-4-5-25(37)17-31)18-36-13-12-30(29(34)35-3)26-10-8-21(20(2)32)15-22(26)6-7-23-16-24(28(33)38)9-11-27(23)30/h8-11,15-16,25,36H,1-2,4-7,12-14,18,32H2,3H3,(H2,33,38)(H2,34,35)
InChIKeyGNIVNTGIKMQBIN-UHFFFAOYSA-N
MW511.67 g/mol
LogP2.57
Rot. Bonds9

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

13-(1-aminoethenyl)-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70321587) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)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-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70321587
Molecular FormulaC30H37N7O
Molecular Weight511.67 g/mol
Exact Mass511.31
IUPAC Name13-(1-aminoethenyl)-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)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(=C)N1CCCC1C#N)/C(N)=N/C
InChIInChI=1S/C30H37N7O/c1-19(37-14-4-5-25(37)17-31)18-36-13-12-30(29(34)35-3)26-10-8-21(20(2)32)15-22(26)6-7-23-16-24(28(33)38)9-11-27(23)30/h8-11,15-16,25,36H,1-2,4-7,12-14,18,32H2,3H3,(H2,33,38)(H2,34,35)
InChIKeyGNIVNTGIKMQBIN-UHFFFAOYSA-N
XLogP2.57
TPSA146.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.67
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-(1-aminoethenyl)-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)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-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70321587) is 13-(1-aminoethenyl)-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)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-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)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-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)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(=C)N1CCCC1C#N)/C(N)=N/C.
What is the InChIKey of 13-(1-aminoethenyl)-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is GNIVNTGIKMQBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O/c1-19(37-14-4-5-25(37)17-31)18-36-13-12-30(29(34)35-3)26-10-8-21(20(2)32)15-22(26)6-7-23-16-24(28(33)38)9-11-27(23)30/h8-11,15-16,25,36H,1-2,4-7,12-14,18,32H2,3H3,(H2,33,38)(H2,34,35).
What are the key properties of 13-(1-aminoethenyl)-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
13-(1-aminoethenyl)-2-[2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 511.67 g/mol, XLogP of 2.57, 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-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]ethyl]-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70321587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).