4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide

C50H48Cl2N6O4 — CID 158406323

IUPAC4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide
SMILESCC#CC(=O)N1CCC[C@@H]2CN(c3c(Cl)cc(C(N)=O)c4c3-c3ccccc3C4)C[C@@H]21.CC#CC(=O)N1CCC[C@H]2CN(c3c(Cl)cc(C(N)=O)c4c3-c3ccccc3C4)C[C@H]21
InChIInChI=1S/2C25H24ClN3O2/c2*1-2-6-22(30)29-10-5-8-16-13-28(14-21(16)29)24-20(26)12-19(25(27)31)18-11-15-7-3-4-9-17(15)23(18)24/h2*3-4,7,9,12,16,21H,5,8,10-11,13-14H2,1H3,(H2,27,31)/t2*16-,21+/m10/s1
InChIKeyGYSYCLRURNXBCN-DVCXAVASSA-N
MW867.88 g/mol
LogP6.92
Rot. Bonds4

About 4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide

4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide (PubChem CID 158406323) has the molecular formula C50H48Cl2N6O4 and a molecular weight of 867.88 g/mol. Its IUPAC name is 4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide.

Molecular Properties

Compound Name4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide
PubChem CID158406323
Molecular FormulaC50H48Cl2N6O4
Molecular Weight867.88 g/mol
Exact Mass866.31
IUPAC Name4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide
SMILESCC#CC(=O)N1CCC[C@@H]2CN(c3c(Cl)cc(C(N)=O)c4c3-c3ccccc3C4)C[C@@H]21.CC#CC(=O)N1CCC[C@H]2CN(c3c(Cl)cc(C(N)=O)c4c3-c3ccccc3C4)C[C@H]21
InChIInChI=1S/2C25H24ClN3O2/c2*1-2-6-22(30)29-10-5-8-16-13-28(14-21(16)29)24-20(26)12-19(25(27)31)18-11-15-7-3-4-9-17(15)23(18)24/h2*3-4,7,9,12,16,21H,5,8,10-11,13-14H2,1H3,(H2,27,31)/t2*16-,21+/m10/s1
InChIKeyGYSYCLRURNXBCN-DVCXAVASSA-N
XLogP6.92
TPSA133.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.88
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide with MolForge

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Related Compounds

4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide
CID 168842100
4-(1-but-2-ynoyl-3,6-dihydro-2H-pyridin-4-yl)-3-fluoro-9H-fluorene-1-carboxamide
CID 160632073
3-chloro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-9H-carbazole-1-carboxylic acid
CID 130362468
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-amino-3-chlorobenzamide
CID 107194274
3-fluoro-4-[(1S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-5-yl]-9H-fluorene-1-carboxamide
CID 148905848
1-but-2-ynoylpyrrolidine-2-carboxamide
CID 126990678
3-amino-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)benzamide
CID 115935384
2-(1-phenylpiperidin-3-yl)piperidine-1-carboxamide
CID 68930873
5-amino-3-chloro-2-(4-methylpiperidin-1-yl)benzamide
CID 107192335
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-methyl-1H-inden-2-yl)methanone
CID 58707760
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-methyl-1H-inden-2-yl)methanone
CID 58707882
9H-fluorene-1-carboxamide
CID 18474131

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide?
The IUPAC name of 4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide (CID 158406323) is 4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide.
What is the SMILES notation for 4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide?
The canonical SMILES for 4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide is CC#CC(=O)N1CCC[C@@H]2CN(c3c(Cl)cc(C(N)=O)c4c3-c3ccccc3C4)C[C@@H]21.CC#CC(=O)N1CCC[C@H]2CN(c3c(Cl)cc(C(N)=O)c4c3-c3ccccc3C4)C[C@H]21.
What is the InChIKey of 4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide?
The InChIKey is GYSYCLRURNXBCN-DVCXAVASSA-N. The full InChI is InChI=1S/2C25H24ClN3O2/c2*1-2-6-22(30)29-10-5-8-16-13-28(14-21(16)29)24-20(26)12-19(25(27)31)18-11-15-7-3-4-9-17(15)23(18)24/h2*3-4,7,9,12,16,21H,5,8,10-11,13-14H2,1H3,(H2,27,31)/t2*16-,21+/m10/s1.
What are the key properties of 4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide?
4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide has a molecular weight of 867.88 g/mol, XLogP of 6.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aS)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide;4-[(4aR,7aR)-1-but-2-ynoyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-3-chloro-9H-fluorene-1-carboxamide is sourced from PubChem (CID 158406323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).