tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate

C34H50ClN7O4 — CID 167265968

About tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 167265968) has the molecular formula C34H50ClN7O4 and a molecular weight of 656.27 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 167265968
• Molecular Formula: C34H50ClN7O4
• Molecular Weight: 656.27 g/mol
• Exact Mass: 655.36
• IUPAC Name: tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: [H]/N=C/c1c(NC2CCCCO2)cc(C)c(Cl)c1-c1c(N2CCNCC23CCOC3)nn(C2CCN(C(=O)OC(C)(C)C)CC2)c1C
• InChI: InChI=1S/C34H50ClN7O4/c1-22-18-26(38-27-8-6-7-16-45-27)25(19-36)29(30(22)35)28-23(2)42(24-9-13-40(14-10-24)32(43)46-33(3,4)5)39-31(28)41-15-12-37-20-34(41)11-17-44-21-34/h18-19,24,27,36-38H,6-17,20-21H2,1-5H3/b36-19+
• InChIKey: ATZXDYLNUJWDKD-ODNPBWNPSA-N
• XLogP: 5.90
• TPSA: 116.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.27
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate (CID 167265968) is tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate is [H]/N=C/c1c(NC2CCCCO2)cc(C)c(Cl)c1-c1c(N2CCNCC23CCOC3)nn(C2CCN(C(=O)OC(C)(C)C)CC2)c1C.

What is the InChIKey of tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is ATZXDYLNUJWDKD-ODNPBWNPSA-N. The full InChI is InChI=1S/C34H50ClN7O4/c1-22-18-26(38-27-8-6-7-16-45-27)25(19-36)29(30(22)35)28-23(2)42(24-9-13-40(14-10-24)32(43)46-33(3,4)5)39-31(28)41-15-12-37-20-34(41)11-17-44-21-34/h18-19,24,27,36-38H,6-17,20-21H2,1-5H3/b36-19+.

What are the key properties of tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 656.27 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-chloro-6-methanimidoyl-3-methyl-5-(oxan-2-ylamino)phenyl]-5-methyl-3-(2-oxa-6,9-diazaspiro[4.5]decan-6-yl)pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167265968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).