N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate

C46H57N9O9 — CID 161129832

IUPACN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccc(OC)cc2)nc1.COc1ccc(N(Cc2ccc(C(=O)CN)cn2)C(=O)N2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C23H29N5O4.C23H28N4O5/c1-31-21-6-4-19(5-7-21)28(14-18-3-2-17(13-25-18)22(29)12-24)23(30)27-10-8-26(9-11-27)20-15-32-16-20;1-30-21-7-5-19(6-8-21)27(14-18-4-3-17(13-24-18)22(28)31-2)23(29)26-11-9-25(10-12-26)20-15-32-16-20/h2-7,13,20H,8-12,14-16,24H2,1H3;3-8,13,20H,9-12,14-16H2,1-2H3
InChIKeyUMAPKTXIFLKSMD-UHFFFAOYSA-N
MW880.02 g/mol
LogP3.39
Rot. Bonds13

About N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate (PubChem CID 161129832) has the molecular formula C46H57N9O9 and a molecular weight of 880.02 g/mol. Its IUPAC name is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
PubChem CID161129832
Molecular FormulaC46H57N9O9
Molecular Weight880.02 g/mol
Exact Mass879.43
IUPAC NameN-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccc(OC)cc2)nc1.COc1ccc(N(Cc2ccc(C(=O)CN)cn2)C(=O)N2CCN(C3COC3)CC2)cc1
InChIInChI=1S/C23H29N5O4.C23H28N4O5/c1-31-21-6-4-19(5-7-21)28(14-18-3-2-17(13-25-18)22(29)12-24)23(30)27-10-8-26(9-11-27)20-15-32-16-20;1-30-21-7-5-19(6-8-21)27(14-18-4-3-17(13-24-18)22(28)31-2)23(29)26-11-9-25(10-12-26)20-15-32-16-20/h2-7,13,20H,8-12,14-16,24H2,1H3;3-8,13,20H,9-12,14-16H2,1-2H3
InChIKeyUMAPKTXIFLKSMD-UHFFFAOYSA-N
XLogP3.39
TPSA185.67 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.02
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate with MolForge

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Related Compounds

N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-4-ethyl-N-(4-methoxyphenyl)piperazine-1-carboxamide;methyl 6-[(N-(4-ethylpiperazine-1-carbonyl)-4-methoxyanilino)methyl]pyridine-3-carboxylate
CID 161121606
methyl 6-[(4-fluoro-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate
CID 134584407
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(3-fluorophenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide
CID 158063713
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate
CID 162265897
4-ethyl-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 134584295
methyl 6-[(N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-fluoroanilino)methyl]pyridine-3-carboxylate
CID 154989720
methyl 6-[(4-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894486
methyl 6-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894648
methyl 6-[[N-(1,1-dihydroxy-1,4-thiazinane-4-carbonyl)-4-(4-methylpiperazin-1-yl)anilino]methyl]pyridine-3-carboxylate
CID 154989686
methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541103
N-(4-fluorophenyl)morpholine-4-carboxamide;methyl 6-(bromomethyl)pyridine-3-carboxylate;methyl 6-[[4-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]pyridine-3-carboxylate
CID 160578894
tert-butyl 4-[(4-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[4-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 160599018

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The IUPAC name of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate (CID 161129832) is N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CN(C(=O)N2CCN(C3COC3)CC2)c2ccc(OC)cc2)nc1.COc1ccc(N(Cc2ccc(C(=O)CN)cn2)C(=O)N2CCN(C3COC3)CC2)cc1.
What is the InChIKey of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
The InChIKey is UMAPKTXIFLKSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4.C23H28N4O5/c1-31-21-6-4-19(5-7-21)28(14-18-3-2-17(13-25-18)22(29)12-24)23(30)27-10-8-26(9-11-27)20-15-32-16-20;1-30-21-7-5-19(6-8-21)27(14-18-4-3-17(13-24-18)22(28)31-2)23(29)26-11-9-25(10-12-26)20-15-32-16-20/h2-7,13,20H,8-12,14-16,24H2,1H3;3-8,13,20H,9-12,14-16H2,1-2H3.
What are the key properties of N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate?
N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate has a molecular weight of 880.02 g/mol, XLogP of 3.39, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-N-(4-methoxyphenyl)-4-(oxetan-3-yl)piperazine-1-carboxamide;methyl 6-[(4-methoxy-N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 161129832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).