1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile

C26H37N3O — CID 70647343

IUPAC1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1CCc2cc3c(c(CC(C)NCC(=O)N4CCCC4C#N)c2C1)CC(C)CC3
InChIInChI=1S/C26H37N3O/c1-17-6-8-20-14-21-9-7-18(2)12-24(21)25(23(20)11-17)13-19(3)28-16-26(30)29-10-4-5-22(29)15-27/h14,17-19,22,28H,4-13,16H2,1-3H3
InChIKeyCVJMBRQQAIJLHL-UHFFFAOYSA-N
MW407.60 g/mol
LogP3.97
Rot. Bonds5

About 1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile

1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 70647343) has the molecular formula C26H37N3O and a molecular weight of 407.60 g/mol. Its IUPAC name is 1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID70647343
Molecular FormulaC26H37N3O
Molecular Weight407.60 g/mol
Exact Mass407.29
IUPAC Name1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCC1CCc2cc3c(c(CC(C)NCC(=O)N4CCCC4C#N)c2C1)CC(C)CC3
InChIInChI=1S/C26H37N3O/c1-17-6-8-20-14-21-9-7-18(2)12-24(21)25(23(20)11-17)13-19(3)28-16-26(30)29-10-4-5-22(29)15-27/h14,17-19,22,28H,4-13,16H2,1-3H3
InChIKeyCVJMBRQQAIJLHL-UHFFFAOYSA-N
XLogP3.97
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.60
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile with MolForge

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Related Compounds

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
4-[(3R)-1-(4-carbamoylphenyl)-3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-1-(2H-tetrazol-5-yl)butyl]benzamide
CID 70647045
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
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
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
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
(2S)-1-[2-[1-[3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763120
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
(2S)-1-[2-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-methylamino]acetyl]pyrrolidine-2-carbonitrile
CID 90655547
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-[(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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile (CID 70647343) is 1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile is CC1CCc2cc3c(c(CC(C)NCC(=O)N4CCCC4C#N)c2C1)CC(C)CC3.
What is the InChIKey of 1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is CVJMBRQQAIJLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O/c1-17-6-8-20-14-21-9-7-18(2)12-24(21)25(23(20)11-17)13-19(3)28-16-26(30)29-10-4-5-22(29)15-27/h14,17-19,22,28H,4-13,16H2,1-3H3.
What are the key properties of 1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile?
1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 407.60 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2,7-dimethyl-1,2,3,4,5,6,7,8-octahydroanthracen-9-yl)propan-2-ylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70647343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).