(5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C22H32N4O — CID 133118198

IUPAC(5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCCC1NNC(C(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)C1C
InChIInChI=1S/C22H32N4O/c1-3-18-14(2)19(24-23-18)22(27)26-13-17(15-7-5-4-6-8-15)21-20(26)16-9-11-25(21)12-10-16/h4-8,14,16-21,23-24H,3,9-13H2,1-2H3/t14?,17-,18?,19?,20+,21+/m1/s1
InChIKeyKFOCTESHNRLXDF-BGVKEMMVSA-N
MW368.53 g/mol
LogP1.97
Rot. Bonds3

About (5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

(5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 133118198) has the molecular formula C22H32N4O and a molecular weight of 368.53 g/mol. Its IUPAC name is (5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name(5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID133118198
Molecular FormulaC22H32N4O
Molecular Weight368.53 g/mol
Exact Mass368.26
IUPAC Name(5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESCCC1NNC(C(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)C1C
InChIInChI=1S/C22H32N4O/c1-3-18-14(2)19(24-23-18)22(27)26-13-17(15-7-5-4-6-8-15)21-20(26)16-9-11-25(21)12-10-16/h4-8,14,16-21,23-24H,3,9-13H2,1-2H3/t14?,17-,18?,19?,20+,21+/m1/s1
InChIKeyKFOCTESHNRLXDF-BGVKEMMVSA-N
XLogP1.97
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone with MolForge

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Related Compounds

2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 56871604
2-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-5,7-diazaspiro[3.4]octane-6,8-dione
CID 56880211
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915
(1,1-dioxothian-4-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133117813
(2-methylpyrimidin-5-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 133131183
(2-ethyl-5-methylpyrazol-3-yl)-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56903831
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
2H-benzotriazol-5-yl-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56865972
3-[2-oxo-2-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethyl]imidazolidine-2,4-dione
CID 56872036
[5-(methoxymethyl)furan-2-yl]-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
CID 56861335

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of (5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 133118198) is (5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for (5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for (5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is CCC1NNC(C(=O)N2C[C@H](c3ccccc3)[C@H]3[C@@H]2C2CCN3CC2)C1C.
What is the InChIKey of (5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is KFOCTESHNRLXDF-BGVKEMMVSA-N. The full InChI is InChI=1S/C22H32N4O/c1-3-18-14(2)19(24-23-18)22(27)26-13-17(15-7-5-4-6-8-15)21-20(26)16-9-11-25(21)12-10-16/h4-8,14,16-21,23-24H,3,9-13H2,1-2H3/t14?,17-,18?,19?,20+,21+/m1/s1.
What are the key properties of (5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
(5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 368.53 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-4-methylpyrazolidin-3-yl)-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 133118198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).