tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate

C32H35IN6O6S — CID 171083270

IUPACtert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cc([N+](=O)[O-])ccc2Oc2cccc(N3CC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c2)c2ccn(SI)c2c1=O
InChIInChI=1S/C32H35IN6O6S/c1-32(2,3)45-31(41)36-14-12-35(13-15-36)23-18-37(19-23)21-6-5-7-24(16-21)44-28-9-8-22(39(42)43)17-26(28)27-20-34(4)30(40)29-25(27)10-11-38(29)46-33/h5-11,16-17,20,23H,12-15,18-19H2,1-4H3
InChIKeyRKVIIRSVFIJZIW-UHFFFAOYSA-N
MW758.64 g/mol
LogP6.30
Rot. Bonds7

About tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate (PubChem CID 171083270) has the molecular formula C32H35IN6O6S and a molecular weight of 758.64 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate
PubChem CID171083270
Molecular FormulaC32H35IN6O6S
Molecular Weight758.64 g/mol
Exact Mass758.14
IUPAC Nametert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate
SMILESCn1cc(-c2cc([N+](=O)[O-])ccc2Oc2cccc(N3CC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c2)c2ccn(SI)c2c1=O
InChIInChI=1S/C32H35IN6O6S/c1-32(2,3)45-31(41)36-14-12-35(13-15-36)23-18-37(19-23)21-6-5-7-24(16-21)44-28-9-8-22(39(42)43)17-26(28)27-20-34(4)30(40)29-25(27)10-11-38(29)46-33/h5-11,16-17,20,23H,12-15,18-19H2,1-4H3
InChIKeyRKVIIRSVFIJZIW-UHFFFAOYSA-N
XLogP6.30
TPSA115.32 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.64
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
methyl 5-[4-[2-[3-[4-amino-2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenoxy]ethoxy]piperidin-1-yl]pyrimidine-2-carboxylate
CID 171082777
tert-butyl 4-[3-[2-(2,4-difluorophenoxy)-5-nitrophenyl]-7-methoxy-1-methylpyrrolo[2,3-c]pyridin-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90416432
tert-butyl 4-[2-[3-[4-methoxycarbonyl-2-[6-methyl-1-(4-methylphenyl)sulfonyl-7-oxopyrrolo[2,3-c]pyridin-4-yl]phenoxy]phenoxy]ethoxy]piperidine-1-carboxylate
CID 171083446
tert-butyl 4-[[4-(3-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 11632794
tert-butyl 4-[1-(6-oxo-1H-pyridazin-4-yl)azetidin-3-yl]piperazine-1-carboxylate
CID 177364100
tert-butyl 4-[4-(3-nitrophenoxy)butyl]piperazine-1-carboxylate
CID 141284762
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456
tert-butyl 4-[1-(3-nitrophenyl)pyrazole-3-carbonyl]piperazine-1-carboxylate
CID 38469014
tert-butyl 4-[4-[[5-chloro-4-(3-nitrophenoxy)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 67128642
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl 7-(2-fluoro-4-nitrophenoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58984582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate (CID 171083270) is tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate is Cn1cc(-c2cc([N+](=O)[O-])ccc2Oc2cccc(N3CC(N4CCN(C(=O)OC(C)(C)C)CC4)C3)c2)c2ccn(SI)c2c1=O.
What is the InChIKey of tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate?
The InChIKey is RKVIIRSVFIJZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35IN6O6S/c1-32(2,3)45-31(41)36-14-12-35(13-15-36)23-18-37(19-23)21-6-5-7-24(16-21)44-28-9-8-22(39(42)43)17-26(28)27-20-34(4)30(40)29-25(27)10-11-38(29)46-33/h5-11,16-17,20,23H,12-15,18-19H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate has a molecular weight of 758.64 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-[2-(1-iodosulfanyl-6-methyl-7-oxopyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]azetidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 171083270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).