ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate

C21H31N5O3 — CID 118706799

IUPACethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(N)=O)c2ncccc23)CC1
InChIInChI=1S/C21H31N5O3/c1-2-29-20(28)25-10-5-16(6-11-25)14-24-12-7-21(8-13-24)15-26(19(22)27)18-17(21)4-3-9-23-18/h3-4,9,16H,2,5-8,10-15H2,1H3,(H2,22,27)
InChIKeyDZFBYVSNFOUWIN-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.18
Rot. Bonds3

About ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate

ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate (PubChem CID 118706799) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
PubChem CID118706799
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Nameethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(N)=O)c2ncccc23)CC1
InChIInChI=1S/C21H31N5O3/c1-2-29-20(28)25-10-5-16(6-11-25)14-24-12-7-21(8-13-24)15-26(19(22)27)18-17(21)4-3-9-23-18/h3-4,9,16H,2,5-8,10-15H2,1H3,(H2,22,27)
InChIKeyDZFBYVSNFOUWIN-UHFFFAOYSA-N
XLogP2.18
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate (CID 118706799) is ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(N)=O)c2ncccc23)CC1.
What is the InChIKey of ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
The InChIKey is DZFBYVSNFOUWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-2-29-20(28)25-10-5-16(6-11-25)14-24-12-7-21(8-13-24)15-26(19(22)27)18-17(21)4-3-9-23-18/h3-4,9,16H,2,5-8,10-15H2,1H3,(H2,22,27).
What are the key properties of ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate?
ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-carbamoylspiro[2H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118706799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).