(4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane

C24H34N4 — CID 97151516

IUPAC(4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
SMILESC=CCn1cc(CN2CCC3(CC2)C[C@@H](c2ccccc2)CN(CC)C3)cn1
InChIInChI=1S/C24H34N4/c1-3-12-28-18-21(16-25-28)17-27-13-10-24(11-14-27)15-23(19-26(4-2)20-24)22-8-6-5-7-9-22/h3,5-9,16,18,23H,1,4,10-15,17,19-20H2,2H3/t23-/m1/s1
InChIKeyNAELDGQXDKGMQY-HSZRJFAPSA-N
MW378.56 g/mol
LogP4.16
Rot. Bonds6

About (4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane

(4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane (PubChem CID 97151516) has the molecular formula C24H34N4 and a molecular weight of 378.56 g/mol. Its IUPAC name is (4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name(4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
PubChem CID97151516
Molecular FormulaC24H34N4
Molecular Weight378.56 g/mol
Exact Mass378.28
IUPAC Name(4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
SMILESC=CCn1cc(CN2CCC3(CC2)C[C@@H](c2ccccc2)CN(CC)C3)cn1
InChIInChI=1S/C24H34N4/c1-3-12-28-18-21(16-25-28)17-27-13-10-24(11-14-27)15-23(19-26(4-2)20-24)22-8-6-5-7-9-22/h3,5-9,16,18,23H,1,4,10-15,17,19-20H2,2H3/t23-/m1/s1
InChIKeyNAELDGQXDKGMQY-HSZRJFAPSA-N
XLogP4.16
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane?
The IUPAC name of (4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane (CID 97151516) is (4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane.
What is the SMILES notation for (4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane?
The canonical SMILES for (4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane is C=CCn1cc(CN2CCC3(CC2)C[C@@H](c2ccccc2)CN(CC)C3)cn1.
What is the InChIKey of (4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane?
The InChIKey is NAELDGQXDKGMQY-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H34N4/c1-3-12-28-18-21(16-25-28)17-27-13-10-24(11-14-27)15-23(19-26(4-2)20-24)22-8-6-5-7-9-22/h3,5-9,16,18,23H,1,4,10-15,17,19-20H2,2H3/t23-/m1/s1.
What are the key properties of (4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane?
(4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane has a molecular weight of 378.56 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 97151516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).