ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate

C20H28N4O4 — CID 134439013

IUPACethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCN(C2CCC3(CC2)C(=O)Nc2cnc(OC)cc23)C1
InChIInChI=1S/C20H28N4O4/c1-3-28-19(26)22-13-6-9-24(12-13)14-4-7-20(8-5-14)15-10-17(27-2)21-11-16(15)23-18(20)25/h10-11,13-14H,3-9,12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyXSBUBMVIKJLNER-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.04
Rot. Bonds4

About ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate

ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate (PubChem CID 134439013) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate
PubChem CID134439013
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Nameethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)NC1CCN(C2CCC3(CC2)C(=O)Nc2cnc(OC)cc23)C1
InChIInChI=1S/C20H28N4O4/c1-3-28-19(26)22-13-6-9-24(12-13)14-4-7-20(8-5-14)15-10-17(27-2)21-11-16(15)23-18(20)25/h10-11,13-14H,3-9,12H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyXSBUBMVIKJLNER-UHFFFAOYSA-N
XLogP2.04
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate (CID 134439013) is ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate is CCOC(=O)NC1CCN(C2CCC3(CC2)C(=O)Nc2cnc(OC)cc23)C1.
What is the InChIKey of ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is XSBUBMVIKJLNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-3-28-19(26)22-13-6-9-24(12-13)14-4-7-20(8-5-14)15-10-17(27-2)21-11-16(15)23-18(20)25/h10-11,13-14H,3-9,12H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate?
ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 388.47 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(5-methoxy-2-oxospiro[1H-pyrrolo[2,3-c]pyridine-3,4'-cyclohexane]-1'-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 134439013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).