2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

C33H33Cl2N5O3 — CID 146206636

About 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one

2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (PubChem CID 146206636) has the molecular formula C33H33Cl2N5O3 and a molecular weight of 618.57 g/mol. Its IUPAC name is 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• PubChem CID: 146206636
• Molecular Formula: C33H33Cl2N5O3
• Molecular Weight: 618.57 g/mol
• Exact Mass: 617.20
• IUPAC Name: 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one
• SMILES: COc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1
• InChI: InChI=1S/C33H33Cl2N5O3/c1-19(36)21-11-13-27(38-32(21)43-3)25-9-5-7-23(30(25)35)22-6-4-8-24(29(22)34)26-12-10-20(31(37-26)42-2)16-40-17-33(18-40)15-14-28(41)39-33/h4-13,19H,14-18,36H2,1-3H3,(H,39,41)/t19-/m0/s1
• InChIKey: VVIHASIRKHSQJB-IBGZPJMESA-N
• XLogP: 6.29
• TPSA: 102.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.57
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The IUPAC name of 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one (CID 146206636) is 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one.

What is the SMILES notation for 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The canonical SMILES for 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is COc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1CN1CC2(CCC(=O)N2)C1.

What is the InChIKey of 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

The InChIKey is VVIHASIRKHSQJB-IBGZPJMESA-N. The full InChI is InChI=1S/C33H33Cl2N5O3/c1-19(36)21-11-13-27(38-32(21)43-3)25-9-5-7-23(30(25)35)22-6-4-8-24(29(22)34)26-12-10-20(31(37-26)42-2)16-40-17-33(18-40)15-14-28(41)39-33/h4-13,19H,14-18,36H2,1-3H3,(H,39,41)/t19-/m0/s1.

What are the key properties of 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one?

2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one has a molecular weight of 618.57 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methyl]-2,5-diazaspiro[3.4]octan-6-one is sourced from PubChem (CID 146206636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).