tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate

C22H34N4O5 — CID 67425735

IUPACtert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(C2(O)CCC(N(C(=O)CNC(=O)OC(C)(C)C)C3CNC3)CC2)cn1
InChIInChI=1S/C22H34N4O5/c1-21(2,3)31-20(28)25-14-19(27)26(17-12-23-13-17)16-7-9-22(29,10-8-16)15-5-6-18(30-4)24-11-15/h5-6,11,16-17,23,29H,7-10,12-14H2,1-4H3,(H,25,28)
InChIKeyARKRRYHNWOXJPS-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.55
Rot. Bonds6

About tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate (PubChem CID 67425735) has the molecular formula C22H34N4O5 and a molecular weight of 434.54 g/mol. Its IUPAC name is tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate
PubChem CID67425735
Molecular FormulaC22H34N4O5
Molecular Weight434.54 g/mol
Exact Mass434.25
IUPAC Nametert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate
SMILESCOc1ccc(C2(O)CCC(N(C(=O)CNC(=O)OC(C)(C)C)C3CNC3)CC2)cn1
InChIInChI=1S/C22H34N4O5/c1-21(2,3)31-20(28)25-14-19(27)26(17-12-23-13-17)16-7-9-22(29,10-8-16)15-5-6-18(30-4)24-11-15/h5-6,11,16-17,23,29H,7-10,12-14H2,1-4H3,(H,25,28)
InChIKeyARKRRYHNWOXJPS-UHFFFAOYSA-N
XLogP1.55
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate (CID 67425735) is tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate is COc1ccc(C2(O)CCC(N(C(=O)CNC(=O)OC(C)(C)C)C3CNC3)CC2)cn1.
What is the InChIKey of tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate?
The InChIKey is ARKRRYHNWOXJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5/c1-21(2,3)31-20(28)25-14-19(27)26(17-12-23-13-17)16-7-9-22(29,10-8-16)15-5-6-18(30-4)24-11-15/h5-6,11,16-17,23,29H,7-10,12-14H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate has a molecular weight of 434.54 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[azetidin-3-yl-[4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 67425735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).