(5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C27H31N5O2 — CID 30014671

IUPAC(5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CCCC[C@@]12NC(=O)N(CN(C)Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2=O
InChIInChI=1S/C27H31N5O2/c1-20-11-9-10-16-27(20)25(33)31(26(34)28-27)19-30(2)17-22-18-32(23-14-7-4-8-15-23)29-24(22)21-12-5-3-6-13-21/h3-8,12-15,18,20H,9-11,16-17,19H2,1-2H3,(H,28,34)/t20-,27+/m0/s1
InChIKeyKRPAAENKJLYTAR-CCLHPLFOSA-N
MW457.58 g/mol
LogP4.43
Rot. Bonds6

About (5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

(5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 30014671) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is (5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name(5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID30014671
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name(5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESC[C@H]1CCCC[C@@]12NC(=O)N(CN(C)Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2=O
InChIInChI=1S/C27H31N5O2/c1-20-11-9-10-16-27(20)25(33)31(26(34)28-27)19-30(2)17-22-18-32(23-14-7-4-8-15-23)29-24(22)21-12-5-3-6-13-21/h3-8,12-15,18,20H,9-11,16-17,19H2,1-2H3,(H,28,34)/t20-,27+/m0/s1
InChIKeyKRPAAENKJLYTAR-CCLHPLFOSA-N
XLogP4.43
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S)-3-[(1,3-diphenylpyrazol-4-yl)methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7703185
(5S,6R)-3-[[(2-chlorophenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 31910628
3-[[[4-(dimethylamino)phenyl]methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17447752
(5S,6R)-3-[[[(R)-(4-fluorophenyl)-phenylmethyl]-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 124838172
(5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51673256
(5S,6S)-3-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 11938004
(5R,6R)-6-methyl-3-[(2-phenyltriazol-4-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51951203
(5R,6R)-6-methyl-3-[[methyl-[(4-morpholin-4-ylphenyl)methyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9296594
3-[[cyclohexyl(methyl)amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441994
(5R,6S)-3-[[ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 135754022
6-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17441020
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-1-(oxolan-2-yl)methanamine
CID 54579774

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of (5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 30014671) is (5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for (5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for (5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is C[C@H]1CCCC[C@@]12NC(=O)N(CN(C)Cc1cn(-c3ccccc3)nc1-c1ccccc1)C2=O.
What is the InChIKey of (5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is KRPAAENKJLYTAR-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-20-11-9-10-16-27(20)25(33)31(26(34)28-27)19-30(2)17-22-18-32(23-14-7-4-8-15-23)29-24(22)21-12-5-3-6-13-21/h3-8,12-15,18,20H,9-11,16-17,19H2,1-2H3,(H,28,34)/t20-,27+/m0/s1.
What are the key properties of (5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
(5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 457.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-3-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 30014671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).