methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide

C82H100N14O15 — CID 157104885

About methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide

methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide (PubChem CID 157104885) has the molecular formula C82H100N14O15 and a molecular weight of 1521.78 g/mol. Its IUPAC name is methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide
• PubChem CID: 157104885
• Molecular Formula: C82H100N14O15
• Molecular Weight: 1521.78 g/mol
• Exact Mass: 1520.75
• IUPAC Name: methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide
• SMILES: CN(CCN1CCOCC1)C(=O)Nc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.CN(CCN1CCOCC1)C(=O)Nc1cccc(C(=O)O)c1.COC(=O)c1cccc(N=C=O)c1.COC(=O)c1cccc(NC(=O)N(C)CCN2CCOCC2)c1
• InChI: InChI=1S/C42H49N7O4.C16H23N3O4.C15H21N3O4.C9H7NO3/c1-47(21-22-48-23-25-53-26-24-48)42(52)44-33-12-7-11-31(27-33)40(50)46-38-16-15-34(49-19-5-2-6-20-49)29-36(38)39-28-32(17-18-43-39)41(51)45-37-14-8-10-30-9-3-4-13-35(30)37;1-18(6-7-19-8-10-23-11-9-19)16(21)17-14-5-3-4-13(12-14)15(20)22-2;1-17(5-6-18-7-9-22-10-8-18)15(21)16-13-4-2-3-12(11-13)14(19)20;1-13-9(12)7-3-2-4-8(5-7)10-6-11/h3-4,7,9,11-13,15-18,27-29,37H,2,5-6,8,10,14,19-26H2,1H3,(H,44,52)(H,45,51)(H,46,50);3-5,12H,6-11H2,1-2H3,(H,17,21);2-4,11H,5-10H2,1H3,(H,16,21)(H,19,20);2-5H,1H3/t37-;;;/m0.../s1
• InChIKey: AGENDDAVKSSTIS-UPBDWNDHSA-N
• XLogP: 10.48
• TPSA: 328.09 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1521.78
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide?

The IUPAC name of methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide (CID 157104885) is methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide.

What is the SMILES notation for methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide?

The canonical SMILES for methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide is CN(CCN1CCOCC1)C(=O)Nc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.CN(CCN1CCOCC1)C(=O)Nc1cccc(C(=O)O)c1.COC(=O)c1cccc(N=C=O)c1.COC(=O)c1cccc(NC(=O)N(C)CCN2CCOCC2)c1.

What is the InChIKey of methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide?

The InChIKey is AGENDDAVKSSTIS-UPBDWNDHSA-N. The full InChI is InChI=1S/C42H49N7O4.C16H23N3O4.C15H21N3O4.C9H7NO3/c1-47(21-22-48-23-25-53-26-24-48)42(52)44-33-12-7-11-31(27-33)40(50)46-38-16-15-34(49-19-5-2-6-20-49)29-36(38)39-28-32(17-18-43-39)41(51)45-37-14-8-10-30-9-3-4-13-35(30)37;1-18(6-7-19-8-10-23-11-9-19)16(21)17-14-5-3-4-13(12-14)15(20)22-2;1-17(5-6-18-7-9-22-10-8-18)15(21)16-13-4-2-3-12(11-13)14(19)20;1-13-9(12)7-3-2-4-8(5-7)10-6-11/h3-4,7,9,11-13,15-18,27-29,37H,2,5-6,8,10,14,19-26H2,1H3,(H,44,52)(H,45,51)(H,46,50);3-5,12H,6-11H2,1-2H3,(H,17,21);2-4,11H,5-10H2,1H3,(H,16,21)(H,19,20);2-5H,1H3/t37-;;;/m0.../s1.

What are the key properties of methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide?

methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide has a molecular weight of 1521.78 g/mol, XLogP of 10.48, 22 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-isocyanatobenzoate;methyl 3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoate;3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoic acid;2-[2-[[3-[[methyl(2-morpholin-4-ylethyl)carbamoyl]amino]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 157104885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).