6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate

C41H48N6O8 — CID 158213066

IUPAC6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2cccc(C(=O)O)n2)ccn1.COC(=O)c1cccc(-c2ccnc(N(CC3CC3)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C21H25N3O4.C20H23N3O4/c1-21(2,3)28-20(26)24(13-14-8-9-14)18-12-15(10-11-22-18)16-6-5-7-17(23-16)19(25)27-4;1-20(2,3)27-19(26)23(12-13-7-8-13)17-11-14(9-10-21-17)15-5-4-6-16(22-15)18(24)25/h5-7,10-12,14H,8-9,13H2,1-4H3;4-6,9-11,13H,7-8,12H2,1-3H3,(H,24,25)
InChIKeyGCHSQBROWYVDCV-UHFFFAOYSA-N
MW752.87 g/mol
LogP8.07
Rot. Bonds10

About 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate

6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate (PubChem CID 158213066) has the molecular formula C41H48N6O8 and a molecular weight of 752.87 g/mol. Its IUPAC name is 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate.

Molecular Properties

Compound Name6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate
PubChem CID158213066
Molecular FormulaC41H48N6O8
Molecular Weight752.87 g/mol
Exact Mass752.35
IUPAC Name6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2cccc(C(=O)O)n2)ccn1.COC(=O)c1cccc(-c2ccnc(N(CC3CC3)C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C21H25N3O4.C20H23N3O4/c1-21(2,3)28-20(26)24(13-14-8-9-14)18-12-15(10-11-22-18)16-6-5-7-17(23-16)19(25)27-4;1-20(2,3)27-19(26)23(12-13-7-8-13)17-11-14(9-10-21-17)15-5-4-6-16(22-15)18(24)25/h5-7,10-12,14H,8-9,13H2,1-4H3;4-6,9-11,13H,7-8,12H2,1-3H3,(H,24,25)
InChIKeyGCHSQBROWYVDCV-UHFFFAOYSA-N
XLogP8.07
TPSA174.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(7-((1S,2S)-2-fluorocyclopropanecarboxamido)-2,6-naphthyridin-3-yl)-4-methylpicolinate
CID 71115323
Methyl 2'-((tert-butoxycarbonyl)(2,2,2-trifluoroethyl)amino)-[2,4'-bipyridine]-6-carboxylate
CID 117873119
2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium
CID 118363691
6-[2-[(2-Methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyridin-4-yl]pyridine-2-carboxylic acid
CID 138694580
Ethyl 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]pyridin-4-yl]pyridine-2-carboxylate
CID 141688197
Methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2,2,2-trifluoroethyl)amino]-4-pyridinyl]pyridine-2-carboxylate;methyl 6-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-pyridinyl]pyridine-2-carboxylate;2,2,2-trifluoroethyl methanesulfonate
CID 160847795
N-(cyclopropylmethyl)-6-propan-2-ylpyridin-2-amine;2,2-difluoro-2-methoxy-N-(6-propan-2-yl-2-pyridinyl)acetamide;N-ethyl-6-propan-2-ylpyridin-2-amine;2-methoxy-N-(6-propan-2-yl-2-pyridinyl)acetamide;bis(2-methyl-6-propan-2-ylpyridine);3-methyl-2-propan-2-ylpyridine;methyl 6-propan-2-ylpyridine-2-carboxylate;2-propan-2-ylpyridine;tetrakis(N-(6-propan-2-yl-2-pyridinyl)acetamide);N-(6-propan-2-yl-2-pyridinyl)cyclopropanecarboxamide
CID 161767955
Tert-butyl 4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate
CID 58229599
tert-butyl (2S)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 58229610
Tert-butyl 4-[6-(2-benzyl-4-pyridinyl)-4-methoxycarbonyl-2-pyridinyl]piperazine-1-carboxylate
CID 58229618
tert-butyl (2R)-4-[6-[2-(cyclohexylmethyl)-4-pyridinyl]-4-methoxycarbonyl-2-pyridinyl]-2-methylpiperazine-1-carboxylate
CID 58229672
Methyl 6-(6-cyclopropyl-3,4'-bipyridine-2'-carboxamido)picolinate
CID 66848750

Frequently Asked Questions

What is the IUPAC name of 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate?
The IUPAC name of 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate (CID 158213066) is 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate.
What is the SMILES notation for 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate?
The canonical SMILES for 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate is CC(C)(C)OC(=O)N(CC1CC1)c1cc(-c2cccc(C(=O)O)n2)ccn1.COC(=O)c1cccc(-c2ccnc(N(CC3CC3)C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate?
The InChIKey is GCHSQBROWYVDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.C20H23N3O4/c1-21(2,3)28-20(26)24(13-14-8-9-14)18-12-15(10-11-22-18)16-6-5-7-17(23-16)19(25)27-4;1-20(2,3)27-19(26)23(12-13-7-8-13)17-11-14(9-10-21-17)15-5-4-6-16(22-15)18(24)25/h5-7,10-12,14H,8-9,13H2,1-4H3;4-6,9-11,13H,7-8,12H2,1-3H3,(H,24,25).
What are the key properties of 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate?
6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate has a molecular weight of 752.87 g/mol, XLogP of 8.07, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylic acid;methyl 6-[2-[cyclopropylmethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]pyridine-2-carboxylate is sourced from PubChem (CID 158213066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).