ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate

C18H29N5O3 — CID 45232508

IUPACethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCC2CCN(c3cnn(C)c(=O)c3)C2)CC1
InChIInChI=1S/C18H29N5O3/c1-3-26-18(25)22-8-5-15(6-9-22)19-11-14-4-7-23(13-14)16-10-17(24)21(2)20-12-16/h10,12,14-15,19H,3-9,11,13H2,1-2H3
InChIKeyRFXHWUWTZYSGJR-UHFFFAOYSA-N
MW363.46 g/mol
LogP0.82
Rot. Bonds5

About ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate

ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate (PubChem CID 45232508) has the molecular formula C18H29N5O3 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
PubChem CID45232508
Molecular FormulaC18H29N5O3
Molecular Weight363.46 g/mol
Exact Mass363.23
IUPAC Nameethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCC2CCN(c3cnn(C)c(=O)c3)C2)CC1
InChIInChI=1S/C18H29N5O3/c1-3-26-18(25)22-8-5-15(6-9-22)19-11-14-4-7-23(13-14)16-10-17(24)21(2)20-12-16/h10,12,14-15,19H,3-9,11,13H2,1-2H3
InChIKeyRFXHWUWTZYSGJR-UHFFFAOYSA-N
XLogP0.82
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate (CID 45232508) is ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCC2CCN(c3cnn(C)c(=O)c3)C2)CC1.
What is the InChIKey of ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
The InChIKey is RFXHWUWTZYSGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3/c1-3-26-18(25)22-8-5-15(6-9-22)19-11-14-4-7-23(13-14)16-10-17(24)21(2)20-12-16/h10,12,14-15,19H,3-9,11,13H2,1-2H3.
What are the key properties of ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate?
ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 45232508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).