methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate

C29H40N6O7 — CID 169102561

IUPACmethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(Cc3cnc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)CC2)cn1
InChIInChI=1S/C29H40N6O7/c1-28(2,3)41-26(38)35(27(39)42-29(4,5)6)22-15-19(16-32-23(22)25(37)40-8)18-33-11-13-34(14-12-33)20-9-10-21(31-17-20)24(36)30-7/h9-10,15-17H,11-14,18H2,1-8H3,(H,30,36)
InChIKeyIJIVVUQKMDSEBA-UHFFFAOYSA-N
MW584.67 g/mol
LogP3.62
Rot. Bonds6

About methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate

methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate (PubChem CID 169102561) has the molecular formula C29H40N6O7 and a molecular weight of 584.67 g/mol. Its IUPAC name is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate
PubChem CID169102561
Molecular FormulaC29H40N6O7
Molecular Weight584.67 g/mol
Exact Mass584.30
IUPAC Namemethyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate
SMILESCNC(=O)c1ccc(N2CCN(Cc3cnc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)CC2)cn1
InChIInChI=1S/C29H40N6O7/c1-28(2,3)41-26(38)35(27(39)42-29(4,5)6)22-15-19(16-32-23(22)25(37)40-8)18-33-11-13-34(14-12-33)20-9-10-21(31-17-20)24(36)30-7/h9-10,15-17H,11-14,18H2,1-8H3,(H,30,36)
InChIKeyIJIVVUQKMDSEBA-UHFFFAOYSA-N
XLogP3.62
TPSA143.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.67
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylic acid
CID 169102595
5-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 155586901
N-methyl-5-[4-[(6-oxo-5,7,8,9-tetrahydrocyclopenta[c][1,5]naphthyridin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 166088928
N-methyl-5-[4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189557
5-(4-benzylpiperazin-1-yl)-N-tert-butylpyridine-2-carboxamide
CID 109193366
N-methyl-5-[4-[(3-oxospiro[4H-1,4-benzoxazine-2,3'-oxetane]-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189761
5-[4-[(8-amino-7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 171812237
5-[4-[(2,6-dioxo-3,7-dihydropurin-8-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 170981056
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-propan-2-ylpyridine-2-carboxamide
CID 109179498
N-methyl-5-[4-[(3-oxo-2-propyl-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189640
N-methyl-5-[4-[[(2S)-3-oxo-2-propyl-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189750
methyl 5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxylate
CID 160840794

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate (CID 169102561) is methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate is CNC(=O)c1ccc(N2CCN(Cc3cnc(C(=O)OC)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c3)CC2)cn1.
What is the InChIKey of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate?
The InChIKey is IJIVVUQKMDSEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O7/c1-28(2,3)41-26(38)35(27(39)42-29(4,5)6)22-15-19(16-32-23(22)25(37)40-8)18-33-11-13-34(14-12-33)20-9-10-21(31-17-20)24(36)30-7/h9-10,15-17H,11-14,18H2,1-8H3,(H,30,36).
What are the key properties of methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate?
methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate has a molecular weight of 584.67 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-[[4-[6-(methylcarbamoyl)-3-pyridinyl]piperazin-1-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 169102561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).