methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate

C29H38BrN3O7 — CID 135255043

About methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate

methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate (PubChem CID 135255043) has the molecular formula C29H38BrN3O7 and a molecular weight of 620.54 g/mol. Its IUPAC name is methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate
• PubChem CID: 135255043
• Molecular Formula: C29H38BrN3O7
• Molecular Weight: 620.54 g/mol
• Exact Mass: 619.19
• IUPAC Name: methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1nc(Br)c(OCc2ccc(OC)cc2)cc1N1CCC2(CC1)CO[C@@H](C)[C@H]2NC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H38BrN3O7/c1-18-24(32-27(35)40-28(2,3)4)29(17-39-18)11-13-33(14-12-29)21-15-22(25(30)31-23(21)26(34)37-6)38-16-19-7-9-20(36-5)10-8-19/h7-10,15,18,24H,11-14,16-17H2,1-6H3,(H,32,35)/t18-,24+/m0/s1
• InChIKey: OIJUXOHNPNUTKT-MHECFPHRSA-N
• XLogP: 5.12
• TPSA: 108.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate (CID 135255043) is methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate is COC(=O)c1nc(Br)c(OCc2ccc(OC)cc2)cc1N1CCC2(CC1)CO[C@@H](C)[C@H]2NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate?

The InChIKey is OIJUXOHNPNUTKT-MHECFPHRSA-N. The full InChI is InChI=1S/C29H38BrN3O7/c1-18-24(32-27(35)40-28(2,3)4)29(17-39-18)11-13-33(14-12-29)21-15-22(25(30)31-23(21)26(34)37-6)38-16-19-7-9-20(36-5)10-8-19/h7-10,15,18,24H,11-14,16-17H2,1-6H3,(H,32,35)/t18-,24+/m0/s1.

What are the key properties of methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate?

methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate has a molecular weight of 620.54 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-bromo-5-[(4-methoxyphenyl)methoxy]-3-[(3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxa-8-azaspiro[4.5]decan-8-yl]pyridine-2-carboxylate is sourced from PubChem (CID 135255043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).