13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C30H35N9O2 — CID 70318968

IUPAC13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-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(=O)N1CCC[C@H]1C#N)c1nnnn1C
InChIInChI=1S/C30H35N9O2/c1-18(34-17-27(40)39-12-4-5-24(39)16-31)15-30(29-35-36-37-38(29)3)25-10-8-20(19(2)32)13-21(25)6-7-22-14-23(28(33)41)9-11-26(22)30/h8-11,13-14,18,24,34H,2,4-7,12,15,17,32H2,1,3H3,(H2,33,41)/t18-,24+,30?/m1/s1
InChIKeyCJGZJJXVXIWQAO-HLFJGWCOSA-N
MW553.67 g/mol
LogP1.55
Rot. Bonds8

About 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-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-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 70318968) has the molecular formula C30H35N9O2 and a molecular weight of 553.67 g/mol. Its IUPAC name is 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-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-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID70318968
Molecular FormulaC30H35N9O2
Molecular Weight553.67 g/mol
Exact Mass553.29
IUPAC Name13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-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(=O)N1CCC[C@H]1C#N)c1nnnn1C
InChIInChI=1S/C30H35N9O2/c1-18(34-17-27(40)39-12-4-5-24(39)16-31)15-30(29-35-36-37-38(29)3)25-10-8-20(19(2)32)13-21(25)6-7-22-14-23(28(33)41)9-11-26(22)30/h8-11,13-14,18,24,34H,2,4-7,12,15,17,32H2,1,3H3,(H2,33,41)/t18-,24+,30?/m1/s1
InChIKeyCJGZJJXVXIWQAO-HLFJGWCOSA-N
XLogP1.55
TPSA168.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-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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Related Compounds

2-[(2S)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-6-N,13-N-dimethyl-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 59143108
13-(1-aminoethenyl)-2-[2-[[2-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide;ethane
CID 143319136
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
2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(5-oxo-1-propan-2-yl-4H-1,2,4-triazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 135999982
2-carbamimidoyl-2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 70647067
2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
CID 70322202
2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(2-cyclohexyl-5-oxo-1,2,4-oxadiazol-3-yl)-N-methyl-13-[1-(methylamino)ethenyl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
CID 70319856
2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-[1-(4-fluorophenyl)-5-oxo-4H-1,2,4-triazol-3-yl]tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 136643889
2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 70647007
2-[(2S)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-6-N,6-N,13-N,13-N-tetramethyl-2-(N'-methylcarbamimidoyl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 70646609
2-[(2R)-2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]propyl]-2-(5-ethyl-1,3,4-oxadiazol-2-yl)-6-N,6-N,13-N,13-N-tetramethyltricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6,13-dicarboxamide
CID 70647163
2-[(2R)-2-[2-(2-cyanopyrrolidin-1-yl)prop-2-enylamino]propyl]-13-[1-(dimethylamino)ethenyl]-N,N-dimethyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
CID 70319860

Frequently Asked Questions

What is the IUPAC name of 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-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-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 70318968) is 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-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-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-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-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-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(=O)N1CCC[C@H]1C#N)c1nnnn1C.
What is the InChIKey of 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is CJGZJJXVXIWQAO-HLFJGWCOSA-N. The full InChI is InChI=1S/C30H35N9O2/c1-18(34-17-27(40)39-12-4-5-24(39)16-31)15-30(29-35-36-37-38(29)3)25-10-8-20(19(2)32)13-21(25)6-7-22-14-23(28(33)41)9-11-26(22)30/h8-11,13-14,18,24,34H,2,4-7,12,15,17,32H2,1,3H3,(H2,33,41)/t18-,24+,30?/m1/s1.
What are the key properties of 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-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-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 553.67 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-aminoethenyl)-2-[(2R)-2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propyl]-2-(1-methyltetrazol-5-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 70318968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).