methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate

C30H34ClN5O3S — CID 178121031

About methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate

methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate (PubChem CID 178121031) has the molecular formula C30H34ClN5O3S and a molecular weight of 580.15 g/mol. Its IUPAC name is methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
• PubChem CID: 178121031
• Molecular Formula: C30H34ClN5O3S
• Molecular Weight: 580.15 g/mol
• Exact Mass: 579.21
• IUPAC Name: methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(Nc2nc(N3CCC4(CCN(c5ccc(Cl)cc5)CC4)C3)nc3c2[S@](=O)CCC3)cc1
• InChI: InChI=1S/C30H34ClN5O3S/c1-39-26(37)19-21-4-8-23(9-5-21)32-28-27-25(3-2-18-40(27)38)33-29(34-28)36-17-14-30(20-36)12-15-35(16-13-30)24-10-6-22(31)7-11-24/h4-11H,2-3,12-20H2,1H3,(H,32,33,34)/t40-/m1/s1
• InChIKey: QWMLPQGOKRTNQK-RRHRGVEJSA-N
• XLogP: 5.14
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.15
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate?

The IUPAC name of methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate (CID 178121031) is methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate is COC(=O)Cc1ccc(Nc2nc(N3CCC4(CCN(c5ccc(Cl)cc5)CC4)C3)nc3c2[S@](=O)CCC3)cc1.

What is the InChIKey of methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate?

The InChIKey is QWMLPQGOKRTNQK-RRHRGVEJSA-N. The full InChI is InChI=1S/C30H34ClN5O3S/c1-39-26(37)19-21-4-8-23(9-5-21)32-28-27-25(3-2-18-40(27)38)33-29(34-28)36-17-14-30(20-36)12-15-35(16-13-30)24-10-6-22(31)7-11-24/h4-11H,2-3,12-20H2,1H3,(H,32,33,34)/t40-/m1/s1.

What are the key properties of methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate?

methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate has a molecular weight of 580.15 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[[(5R)-2-[8-(4-chlorophenyl)-2,8-diazaspiro[4.5]decan-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]phenyl]acetate is sourced from PubChem (CID 178121031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).