(4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate

C33H37N3O7 — CID 3599416

IUPAC(4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCOc1cc(COC(=O)N2CCC(C3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C33H37N3O7/c1-41-30-20-28(29(36(39)40)21-31(30)42-2)22-43-33(38)35-18-14-26(15-19-35)25-12-16-34(17-13-25)32(37)27-10-8-24(9-11-27)23-6-4-3-5-7-23/h3-11,20-21,25-26H,12-19,22H2,1-2H3
InChIKeyCTBXMHVAUZVZHR-UHFFFAOYSA-N
MW587.67 g/mol
LogP6.18
Rot. Bonds8

About (4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate

(4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 3599416) has the molecular formula C33H37N3O7 and a molecular weight of 587.67 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate
PubChem CID3599416
Molecular FormulaC33H37N3O7
Molecular Weight587.67 g/mol
Exact Mass587.26
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate
SMILESCOc1cc(COC(=O)N2CCC(C3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C33H37N3O7/c1-41-30-20-28(29(36(39)40)21-31(30)42-2)22-43-33(38)35-18-14-26(15-19-35)25-12-16-34(17-13-25)32(37)27-10-8-24(9-11-27)23-6-4-3-5-7-23/h3-11,20-21,25-26H,12-19,22H2,1-2H3
InChIKeyCTBXMHVAUZVZHR-UHFFFAOYSA-N
XLogP6.18
TPSA111.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.67
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dimethoxy-2-nitrophenyl)methyl 2-(4-bromobenzoyl)pyrazolidine-1-carboxylate
CID 3742898
(4-aminopiperidin-1-yl)-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119374691
5-O-[dideuterio-(2-nitro-4-phenylphenyl)methyl] 1-O-[(4,5-dimethoxy-2-nitrophenyl)methyl] pentanedioate
CID 102075977
[4-(chloromethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 104784729
[4-(1-aminoethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119518681
(4,5-dimethoxy-2-nitrophenyl)methyl (4-nitro-2-phenylphenyl) carbonate
CID 140565227
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
benzyl 4-(4-methoxy-3-prop-2-enylbenzoyl)piperazine-1-carboxylate
CID 59727907
N-(3-nitrophenyl)-1-(4-phenylbenzoyl)piperidine-4-carboxamide
CID 1315418
prop-2-enyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567747
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 23587361

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate (CID 3599416) is (4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate is COc1cc(COC(=O)N2CCC(C3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is CTBXMHVAUZVZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O7/c1-41-30-20-28(29(36(39)40)21-31(30)42-2)22-43-33(38)35-18-14-26(15-19-35)25-12-16-34(17-13-25)32(37)27-10-8-24(9-11-27)23-6-4-3-5-7-23/h3-11,20-21,25-26H,12-19,22H2,1-2H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate?
(4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 587.67 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl 4-[1-(4-phenylbenzoyl)piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3599416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).