tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate

C33H40N4O5 — CID 121394579

IUPACtert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)CC1
InChIInChI=1S/C33H40N4O5/c1-33(2,3)42-32(39)37-12-5-7-24(11-13-37)34-25-9-10-29-23(19-25)18-22-6-4-8-27(31(22)41-29)28-20-26(21-30(38)35-28)36-14-16-40-17-15-36/h4,6,8-10,19-21,24,34H,5,7,11-18H2,1-3H3,(H,35,38)
InChIKeyURINDMHNKHLZAU-UHFFFAOYSA-N
MW572.71 g/mol
LogP5.78
Rot. Bonds4

About tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate

tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate (PubChem CID 121394579) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate
PubChem CID121394579
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Nametert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)CC1
InChIInChI=1S/C33H40N4O5/c1-33(2,3)42-32(39)37-12-5-7-24(11-13-37)34-25-9-10-29-23(19-25)18-22-6-4-8-27(31(22)41-29)28-20-26(21-30(38)35-28)36-14-16-40-17-15-36/h4,6,8-10,19-21,24,34H,5,7,11-18H2,1-3H3,(H,35,38)
InChIKeyURINDMHNKHLZAU-UHFFFAOYSA-N
XLogP5.78
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(7-amino-9H-xanthen-4-yl)-4-morpholin-4-yl-1H-pyridin-2-one;tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate;6-[7-[(1-methylazepan-4-yl)amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 158190143
4-morpholin-4-yl-6-[7-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one
CID 121467771
4-morpholin-4-yl-6-[7-[[1-(2-phenylethyl)piperidin-4-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one
CID 121393955
6-[7-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]amino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393879
4-morpholin-4-yl-6-[7-(pyridin-4-ylmethylamino)-9H-xanthen-4-yl]-1H-pyridin-2-one
CID 121394374
4-morpholin-4-yl-6-[7-[[1-(pyridin-3-ylmethyl)azetidin-3-yl]amino]-9H-xanthen-4-yl]-1H-pyridin-2-one
CID 121395222
6-[7-[(6-methoxy-2-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394781
6-[7-[(5-methyl-2-pyridinyl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121394784
6-[7-[[6-(methylamino)-3-pyridinyl]methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121393969
6-[7-[(6-methylpyrazin-2-yl)methylamino]-9H-xanthen-4-yl]-4-morpholin-4-yl-1H-pyridin-2-one
CID 121395163
5-[[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]methyl]pyridine-3-carbonitrile
CID 121394791
2-(diethylamino)-N-[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-1-yl]acetamide
CID 121394521

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate (CID 121394579) is tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2ccc3c(c2)Cc2cccc(-c4cc(N5CCOCC5)cc(=O)[nH]4)c2O3)CC1.
What is the InChIKey of tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate?
The InChIKey is URINDMHNKHLZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-33(2,3)42-32(39)37-12-5-7-24(11-13-37)34-25-9-10-29-23(19-25)18-22-6-4-8-27(31(22)41-29)28-20-26(21-30(38)35-28)36-14-16-40-17-15-36/h4,6,8-10,19-21,24,34H,5,7,11-18H2,1-3H3,(H,35,38).
What are the key properties of tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate?
tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate has a molecular weight of 572.71 g/mol, XLogP of 5.78, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(4-morpholin-4-yl-6-oxo-1H-pyridin-2-yl)-9H-xanthen-2-yl]amino]azepane-1-carboxylate is sourced from PubChem (CID 121394579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).