methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate

C31H27ClN4O4 — CID 157395131

IUPACmethyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cnco4)c[n+]3[O-])C2)cc1
InChIInChI=1S/C31H27ClN4O4/c1-39-31(37)35-24-8-4-20(5-9-24)22-13-28(34-15-22)27(12-19-2-3-19)29-11-6-21(17-36(29)38)26-14-23(32)7-10-25(26)30-16-33-18-40-30/h4-11,14-19,27H,2-3,12-13H2,1H3,(H,35,37)
InChIKeyHBCCFVFPPHQPDY-UHFFFAOYSA-N
MW555.03 g/mol
LogP7.24
Rot. Bonds8

About methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate

methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate (PubChem CID 157395131) has the molecular formula C31H27ClN4O4 and a molecular weight of 555.03 g/mol. Its IUPAC name is methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
PubChem CID157395131
Molecular FormulaC31H27ClN4O4
Molecular Weight555.03 g/mol
Exact Mass554.17
IUPAC Namemethyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cnco4)c[n+]3[O-])C2)cc1
InChIInChI=1S/C31H27ClN4O4/c1-39-31(37)35-24-8-4-20(5-9-24)22-13-28(34-15-22)27(12-19-2-3-19)29-11-6-21(17-36(29)38)26-14-23(32)7-10-25(26)30-16-33-18-40-30/h4-11,14-19,27H,2-3,12-13H2,1H3,(H,35,37)
InChIKeyHBCCFVFPPHQPDY-UHFFFAOYSA-N
XLogP7.24
TPSA103.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.03
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate with MolForge

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Related Compounds

4-{[(2R)-2-{5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-2-yl}-3-phenylpropanoyl]amino} benzoic acid
CID 130210414
US10214512, Example 35
CID 139268698
4-[(2-{5-[5-Chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-2-yl}-3-cyclopropylpropanoyl) amino]benzoic acid
CID 118548582
4-[(2-{5-[5-Chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-2-yl}-3-cyclopropylpropanoyl) amino]-2-methyl-benzoic acid
CID 118548596
4-{[(2S)-2-{5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-2-yl}-3-phenylpropanoyl]amino} benzoic acid
CID 118548615
US10421742, Example 10
CID 135205982
US10214512, Example 19
CID 139268682
4-(3-chloro-2-pyridinyl)-3-fluoro-N-[4-(1,3-oxazol-5-yl)phenyl]benzamide
CID 59673562
5-[1-[1-[5-[3-Chloro-2-fluoro-6-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]pyrazol-4-yl]-2-methylpyridazin-3-one
CID 167422559
4-(3-chloro-2-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]benzamide
CID 59672955
5-(3-chloro-2-pyridinyl)-N-[4-(1,3-oxazol-5-yl)phenyl]pyridine-2-carboxamide
CID 59673113
4-[4-(1,3-Oxazol-5-yl)anilino]-2-(5-phenyl-2-pyridinyl)pent-1-en-3-one
CID 117671244

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate (CID 157395131) is methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(C2=CN=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-c4cnco4)c[n+]3[O-])C2)cc1.
What is the InChIKey of methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The InChIKey is HBCCFVFPPHQPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN4O4/c1-39-31(37)35-24-8-4-20(5-9-24)22-13-28(34-15-22)27(12-19-2-3-19)29-11-6-21(17-36(29)38)26-14-23(32)7-10-25(26)30-16-33-18-40-30/h4-11,14-19,27H,2-3,12-13H2,1H3,(H,35,37).
What are the key properties of methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate has a molecular weight of 555.03 g/mol, XLogP of 7.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-[1-[5-[5-chloro-2-(1,3-oxazol-5-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate is sourced from PubChem (CID 157395131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).