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

C29H25Cl2N7O3 — CID 149244853

IUPACmethyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C2=C(Cl)N=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1
InChIInChI=1S/C29H25Cl2N7O3/c1-41-29(39)33-21-8-4-18(5-9-21)23-14-25(34-28(23)31)24(12-17-2-3-17)27-10-6-19(15-38(27)40)22-13-20(30)7-11-26(22)37-16-32-35-36-37/h4-11,13,15-17,24H,2-3,12,14H2,1H3,(H,33,39)
InChIKeyXMXBCFUYPZGLSM-UHFFFAOYSA-N
MW590.47 g/mol
LogP6.13
Rot. Bonds8

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

methyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate (PubChem CID 149244853) has the molecular formula C29H25Cl2N7O3 and a molecular weight of 590.47 g/mol. Its IUPAC name is methyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
PubChem CID149244853
Molecular FormulaC29H25Cl2N7O3
Molecular Weight590.47 g/mol
Exact Mass589.14
IUPAC Namemethyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(C2=C(Cl)N=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1
InChIInChI=1S/C29H25Cl2N7O3/c1-41-29(39)33-21-8-4-18(5-9-21)23-14-25(34-28(23)31)24(12-17-2-3-17)27-10-6-19(15-38(27)40)22-13-20(30)7-11-26(22)37-16-32-35-36-37/h4-11,13,15-17,24H,2-3,12,14H2,1H3,(H,33,39)
InChIKeyXMXBCFUYPZGLSM-UHFFFAOYSA-N
XLogP6.13
TPSA121.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.47
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate (CID 149244853) is methyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-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-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(C2=C(Cl)N=C(C(CC3CC3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)c[n+]3[O-])C2)cc1.
What is the InChIKey of methyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
The InChIKey is XMXBCFUYPZGLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N7O3/c1-41-29(39)33-21-8-4-18(5-9-21)23-14-25(34-28(23)31)24(12-17-2-3-17)27-10-6-19(15-38(27)40)22-13-20(30)7-11-26(22)37-16-32-35-36-37/h4-11,13,15-17,24H,2-3,12,14H2,1H3,(H,33,39).
What are the key properties of methyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate?
methyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate has a molecular weight of 590.47 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[5-chloro-2-[1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-2-cyclopropylethyl]-3H-pyrrol-4-yl]phenyl]carbamate is sourced from PubChem (CID 149244853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).