methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate

C31H42ClF2N5O5 — CID 170099740

About methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate

methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate (PubChem CID 170099740) has the molecular formula C31H42ClF2N5O5 and a molecular weight of 638.16 g/mol. Its IUPAC name is methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate
• PubChem CID: 170099740
• Molecular Formula: C31H42ClF2N5O5
• Molecular Weight: 638.16 g/mol
• Exact Mass: 637.28
• IUPAC Name: methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate
• SMILES: COC(=O)[C@@]1(C)CCCCC1C(=O)N1CCc2c(Cl)ccc(OC/C(N)=C(\C(F)F)N(C)N)c2C1CN1CC2(CC2)CC1=O
• InChI: InChI=1S/C31H42ClF2N5O5/c1-30(29(42)43-3)10-5-4-6-19(30)28(41)39-13-9-18-20(32)7-8-23(44-16-21(35)26(27(33)34)37(2)36)25(18)22(39)15-38-17-31(11-12-31)14-24(38)40/h7-8,19,22,27H,4-6,9-17,35-36H2,1-3H3/b26-21-/t19?,22?,30-/m0/s1
• InChIKey: BTPALAFZCNHSFE-DTYTVXNNSA-N
• XLogP: 3.77
• TPSA: 131.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.16
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

The IUPAC name of methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate (CID 170099740) is methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate.

What is the SMILES notation for methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

The canonical SMILES for methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate is COC(=O)[C@@]1(C)CCCCC1C(=O)N1CCc2c(Cl)ccc(OC/C(N)=C(\C(F)F)N(C)N)c2C1CN1CC2(CC2)CC1=O.

What is the InChIKey of methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

The InChIKey is BTPALAFZCNHSFE-DTYTVXNNSA-N. The full InChI is InChI=1S/C31H42ClF2N5O5/c1-30(29(42)43-3)10-5-4-6-19(30)28(41)39-13-9-18-20(32)7-8-23(44-16-21(35)26(27(33)34)37(2)36)25(18)22(39)15-38-17-31(11-12-31)14-24(38)40/h7-8,19,22,27H,4-6,9-17,35-36H2,1-3H3/b26-21-/t19?,22?,30-/m0/s1.

What are the key properties of methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 638.16 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S)-2-[8-[(Z)-2-amino-3-[amino(methyl)amino]-4,4-difluorobut-2-enoxy]-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 170099740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).