(4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one

C24H36N4O — CID 98201602

IUPAC(4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one
SMILESCN1CCN([C@@H]2/C(=N/C(C)(C)C)N(c3ccccc3)C(=O)C23CCCCC3)CC1
InChIInChI=1S/C24H36N4O/c1-23(2,3)25-21-20(27-17-15-26(4)16-18-27)24(13-9-6-10-14-24)22(29)28(21)19-11-7-5-8-12-19/h5,7-8,11-12,20H,6,9-10,13-18H2,1-4H3/b25-21-/t20-/m1/s1
InChIKeyWHCMTDWDTJZWLF-DFBXPRTLSA-N
MW396.58 g/mol
LogP3.80
Rot. Bonds2

About (4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one

(4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one (PubChem CID 98201602) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is (4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one
PubChem CID98201602
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name(4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one
SMILESCN1CCN([C@@H]2/C(=N/C(C)(C)C)N(c3ccccc3)C(=O)C23CCCCC3)CC1
InChIInChI=1S/C24H36N4O/c1-23(2,3)25-21-20(27-17-15-26(4)16-18-27)24(13-9-6-10-14-24)22(29)28(21)19-11-7-5-8-12-19/h5,7-8,11-12,20H,6,9-10,13-18H2,1-4H3/b25-21-/t20-/m1/s1
InChIKeyWHCMTDWDTJZWLF-DFBXPRTLSA-N
XLogP3.80
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one?
The IUPAC name of (4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one (CID 98201602) is (4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for (4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for (4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one is CN1CCN([C@@H]2/C(=N/C(C)(C)C)N(c3ccccc3)C(=O)C23CCCCC3)CC1.
What is the InChIKey of (4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one?
The InChIKey is WHCMTDWDTJZWLF-DFBXPRTLSA-N. The full InChI is InChI=1S/C24H36N4O/c1-23(2,3)25-21-20(27-17-15-26(4)16-18-27)24(13-9-6-10-14-24)22(29)28(21)19-11-7-5-8-12-19/h5,7-8,11-12,20H,6,9-10,13-18H2,1-4H3/b25-21-/t20-/m1/s1.
What are the key properties of (4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one?
(4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one has a molecular weight of 396.58 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-tert-butylimino-4-(4-methylpiperazin-1-yl)-2-phenyl-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 98201602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).