(4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

C22H27N5O2 — CID 97434858

IUPAC(4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(Cn1cncn1)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C1CC1)C2
InChIInChI=1S/C22H27N5O2/c28-20(13-26-16-23-15-24-26)25-10-8-22(9-11-25)12-19(17-4-2-1-3-5-17)21(29)27(14-22)18-6-7-18/h1-5,15-16,18-19H,6-14H2/t19-/m0/s1
InChIKeyLRHVDNNDNLIQHD-IBGZPJMESA-N
MW393.49 g/mol
LogP2.07
Rot. Bonds4

About (4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

(4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97434858) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97434858
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(Cn1cncn1)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C1CC1)C2
InChIInChI=1S/C22H27N5O2/c28-20(13-26-16-23-15-24-26)25-10-8-22(9-11-25)12-19(17-4-2-1-3-5-17)21(29)27(14-22)18-6-7-18/h1-5,15-16,18-19H,6-14H2/t19-/m0/s1
InChIKeyLRHVDNNDNLIQHD-IBGZPJMESA-N
XLogP2.07
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97190134
(4S)-2-cyclopropyl-9-(2-ethoxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97207725
2-cyclopropyl-9-(3-methoxypropanoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72852359
ethyl 2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 72893524
9-(cyclobutanecarbonyl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72935461
(4S)-2-cyclopropyl-4-phenyl-9-(pyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97194577
(4R)-2-cyclopropyl-9-(4-methylbenzoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97452334
(4R)-2-cyclopropyl-4-phenyl-9-(1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97205163
2-[(4R)-2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-ethylacetamide
CID 97116302
2-cyclopropyl-4-phenyl-9-(pyrimidin-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72890965
(4R)-2-cyclopropyl-9-methylsulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97138426
(4S)-2-cyclopropyl-4-phenyl-9-piperidin-4-yl-2,9-diazaspiro[5.5]undecan-3-one
CID 97122546

Frequently Asked Questions

What is the IUPAC name of (4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 97434858) is (4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one is O=C(Cn1cncn1)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C1CC1)C2.
What is the InChIKey of (4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is LRHVDNNDNLIQHD-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O2/c28-20(13-26-16-23-15-24-26)25-10-8-22(9-11-25)12-19(17-4-2-1-3-5-17)21(29)27(14-22)18-6-7-18/h1-5,15-16,18-19H,6-14H2/t19-/m0/s1.
What are the key properties of (4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one?
(4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 393.49 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97434858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).