tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate

C29H38ClN5O5 — CID 156674361

IUPACtert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(C3CCN(C(=O)N4CCC5OCC(=O)NC5C4)CC3)c3cc(Cl)ccc32)C1
InChIInChI=1S/C29H38ClN5O5/c1-29(2,3)40-28(38)34-13-20(14-34)35-15-22(21-12-19(30)4-5-24(21)35)18-6-9-32(10-7-18)27(37)33-11-8-25-23(16-33)31-26(36)17-39-25/h4-5,12,15,18,20,23,25H,6-11,13-14,16-17H2,1-3H3,(H,31,36)
InChIKeyDZRFPRUTLKTYKC-UHFFFAOYSA-N
MW572.11 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate (PubChem CID 156674361) has the molecular formula C29H38ClN5O5 and a molecular weight of 572.11 g/mol. Its IUPAC name is tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate
PubChem CID156674361
Molecular FormulaC29H38ClN5O5
Molecular Weight572.11 g/mol
Exact Mass571.26
IUPAC Nametert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2cc(C3CCN(C(=O)N4CCC5OCC(=O)NC5C4)CC3)c3cc(Cl)ccc32)C1
InChIInChI=1S/C29H38ClN5O5/c1-29(2,3)40-28(38)34-13-20(14-34)35-15-22(21-12-19(30)4-5-24(21)35)18-6-9-32(10-7-18)27(37)33-11-8-25-23(16-33)31-26(36)17-39-25/h4-5,12,15,18,20,23,25H,6-11,13-14,16-17H2,1-3H3,(H,31,36)
InChIKeyDZRFPRUTLKTYKC-UHFFFAOYSA-N
XLogP3.98
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.11
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate with MolForge

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Related Compounds

(4aR,8aS)-6-[3-(4-cyclopentyloxyphenyl)azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one;tert-butyl 3-(4-cyclopentyloxyphenyl)azetidine-1-carboxylate
CID 175763363
(4aR,8aS)-6-[4-[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chloroindol-3-yl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157103924
(4aR,8aS)-6-[3-[(4-chlorophenyl)methoxy]pyrrolidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 146386978
(4aR)-6-[4-[(4-chlorophenyl)-difluoromethyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517758
4-(5-chloro-1-cyclopropylindol-3-yl)piperidine-1-carboxylic acid
CID 139510841
tert-butyl (4aR,8aR)-2-oxo-1,4a,5,7,8,8a-hexahydropyrido[3,4-b][1,4]oxazine-6-carboxylate
CID 58745484
(4aR,8aS)-6-[3-[4-(2,2-dimethylpropyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517819
(4aR,8aS)-6-[3-[4-(4-chloro-2-fluorophenyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 150385251
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
(4aR)-6-[4-(5,6,7,8-tetrahydroquinolin-4-yl)piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 139517551
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 3-(3-chloro-5-fluoroindol-1-yl)azetidine-1-carboxylate
CID 142381652

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate (CID 156674361) is tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(C3CCN(C(=O)N4CCC5OCC(=O)NC5C4)CC3)c3cc(Cl)ccc32)C1.
What is the InChIKey of tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate?
The InChIKey is DZRFPRUTLKTYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O5/c1-29(2,3)40-28(38)34-13-20(14-34)35-15-22(21-12-19(30)4-5-24(21)35)18-6-9-32(10-7-18)27(37)33-11-8-25-23(16-33)31-26(36)17-39-25/h4-5,12,15,18,20,23,25H,6-11,13-14,16-17H2,1-3H3,(H,31,36).
What are the key properties of tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate has a molecular weight of 572.11 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-chloro-3-[1-(3-oxo-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazine-6-carbonyl)piperidin-4-yl]indol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 156674361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).