methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate

C27H29N3O3 — CID 147181349

About methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate

methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate (PubChem CID 147181349) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
• PubChem CID: 147181349
• Molecular Formula: C27H29N3O3
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.22
• IUPAC Name: methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccncc1CC[C@@H]1CCOc2cc(N(C)c3ccc(C4CC4)cn3)ccc21
• InChI: InChI=1S/C27H29N3O3/c1-30(26-10-7-20(17-29-26)18-3-4-18)22-8-9-23-19(12-14-33-25(23)15-22)5-6-21-16-28-13-11-24(21)27(31)32-2/h7-11,13,15-19H,3-6,12,14H2,1-2H3/t19-/m1/s1
• InChIKey: BZQPONXFVDKLAJ-LJQANCHMSA-N
• XLogP: 5.41
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?

The IUPAC name of methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate (CID 147181349) is methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate.

What is the SMILES notation for methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?

The canonical SMILES for methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate is COC(=O)c1ccncc1CC[C@@H]1CCOc2cc(N(C)c3ccc(C4CC4)cn3)ccc21.

What is the InChIKey of methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?

The InChIKey is BZQPONXFVDKLAJ-LJQANCHMSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-30(26-10-7-20(17-29-26)18-3-4-18)22-8-9-23-19(12-14-33-25(23)15-22)5-6-21-16-28-13-11-24(21)27(31)32-2/h7-11,13,15-19H,3-6,12,14H2,1-2H3/t19-/m1/s1.

What are the key properties of methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate?

methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[(4R)-7-[(5-cyclopropyl-2-pyridinyl)-methylamino]-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 147181349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).