tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate

C31H40ClN5O2 — CID 171719635

About tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate (PubChem CID 171719635) has the molecular formula C31H40ClN5O2 and a molecular weight of 550.15 g/mol. Its IUPAC name is tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate
• PubChem CID: 171719635
• Molecular Formula: C31H40ClN5O2
• Molecular Weight: 550.15 g/mol
• Exact Mass: 549.29
• IUPAC Name: tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)CC3)C[C@@H]2C)cc1Cl
• InChI: InChI=1S/C31H40ClN5O2/c1-23-21-31(22-37(23)26-10-11-28(33-5)27(32)20-26)12-14-34(15-13-31)24-6-8-25(9-7-24)35-16-18-36(19-17-35)29(38)39-30(2,3)4/h6-11,20,23H,12-19,21-22H2,1-4H3/t23-/m0/s1
• InChIKey: LFNNWNVNUOYOOF-QHCPKHFHSA-N
• XLogP: 6.83
• TPSA: 43.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.15
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate (CID 171719635) is tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate is [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4)CC3)C[C@@H]2C)cc1Cl.

What is the InChIKey of tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate?

The InChIKey is LFNNWNVNUOYOOF-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H40ClN5O2/c1-23-21-31(22-37(23)26-10-11-28(33-5)27(32)20-26)12-14-34(15-13-31)24-6-8-25(9-7-24)35-16-18-36(19-17-35)29(38)39-30(2,3)4/h6-11,20,23H,12-19,21-22H2,1-4H3/t23-/m0/s1.

What are the key properties of tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 550.15 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[(3S)-2-(3-chloro-4-isocyanophenyl)-3-methyl-2,8-diazaspiro[4.5]decan-8-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171719635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).