1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

C33H40FN7O5 — CID 177362961

IUPAC1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3ccc(N4CCC(CN5CC[C@@H](n6cc([N+](=O)[O-])cn6)[C@@H](F)C5)CC4)cc3C)C2=O)cc1
InChIInChI=1S/C33H40FN7O5/c1-23-17-26(5-8-30(23)38-16-12-32(42)39(33(38)43)20-24-3-6-28(46-2)7-4-24)37-14-9-25(10-15-37)19-36-13-11-31(29(34)22-36)40-21-27(18-35-40)41(44)45/h3-8,17-18,21,25,29,31H,9-16,19-20,22H2,1-2H3/t29-,31+/m0/s1
InChIKeyXGYKNLNRWAZZOM-IGYGKHONSA-N
MW633.73 g/mol
LogP4.97
Rot. Bonds9

About 1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione

1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (PubChem CID 177362961) has the molecular formula C33H40FN7O5 and a molecular weight of 633.73 g/mol. Its IUPAC name is 1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
PubChem CID177362961
Molecular FormulaC33H40FN7O5
Molecular Weight633.73 g/mol
Exact Mass633.31
IUPAC Name1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3ccc(N4CCC(CN5CC[C@@H](n6cc([N+](=O)[O-])cn6)[C@@H](F)C5)CC4)cc3C)C2=O)cc1
InChIInChI=1S/C33H40FN7O5/c1-23-17-26(5-8-30(23)38-16-12-32(42)39(33(38)43)20-24-3-6-28(46-2)7-4-24)37-14-9-25(10-15-37)19-36-13-11-31(29(34)22-36)40-21-27(18-35-40)41(44)45/h3-8,17-18,21,25,29,31H,9-16,19-20,22H2,1-2H3/t29-,31+/m0/s1
InChIKeyXGYKNLNRWAZZOM-IGYGKHONSA-N
XLogP4.97
TPSA117.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.73
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione with MolForge

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Related Compounds

3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177362770
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[1-(4-nitrophenyl)piperidin-4-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177363167
3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[4-(4-nitrophenyl)piperidin-1-yl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177362194
1-[4-[4-(3-ethylcyclobutyl)piperazin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177363693
1-(cyclohexylmethyl)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidine
CID 175587738
1-[4-[4-[4-(4-aminophenyl)piperidin-1-yl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177363708
3-[(4-methoxyphenyl)methyl]-1-(7-piperidin-1-ylisoquinolin-4-yl)-1,3-diazinane-2,4-dione
CID 172811457
2-[1-[3-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-1-methylindazol-6-yl]piperidin-4-yl]acetaldehyde
CID 175959334
1-[2-methyl-4-[4-[[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-1,3-diazinane-2,4-dione
CID 177364685
1-[2-fluoro-4-(3-piperazin-1-ylazetidin-1-yl)phenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 177364629
tert-butyl 2-[4-[1-[1-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]-3-methylphenyl]piperidin-4-yl]azetidin-3-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 177362762
1-(4-bromophenyl)-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione
CID 166113645

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione (CID 177362961) is 1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is COc1ccc(CN2C(=O)CCN(c3ccc(N4CCC(CN5CC[C@@H](n6cc([N+](=O)[O-])cn6)[C@@H](F)C5)CC4)cc3C)C2=O)cc1.
What is the InChIKey of 1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
The InChIKey is XGYKNLNRWAZZOM-IGYGKHONSA-N. The full InChI is InChI=1S/C33H40FN7O5/c1-23-17-26(5-8-30(23)38-16-12-32(42)39(33(38)43)20-24-3-6-28(46-2)7-4-24)37-14-9-25(10-15-37)19-36-13-11-31(29(34)22-36)40-21-27(18-35-40)41(44)45/h3-8,17-18,21,25,29,31H,9-16,19-20,22H2,1-2H3/t29-,31+/m0/s1.
What are the key properties of 1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione?
1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione has a molecular weight of 633.73 g/mol, XLogP of 4.97, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[(3S,4R)-3-fluoro-4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177362961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).