(3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one

C22H27N5O2 — CID 90360040

IUPAC(3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one
SMILESCC(C)(C)c1cc(C(=O)N2C[C@H]3CC[C@]4(NC(=O)c5ccccc5N4)[C@H]3C2)n[nH]1
InChIInChI=1S/C22H27N5O2/c1-21(2,3)18-10-17(25-26-18)20(29)27-11-13-8-9-22(15(13)12-27)23-16-7-5-4-6-14(16)19(28)24-22/h4-7,10,13,15,23H,8-9,11-12H2,1-3H3,(H,24,28)(H,25,26)/t13-,15+,22+/m1/s1
InChIKeySNXIKTKBJPRQCC-OXDBHQQFSA-N
MW393.49 g/mol
LogP2.74
Rot. Bonds1

About (3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one

(3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one (PubChem CID 90360040) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one.

Molecular Properties

Compound Name(3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one
PubChem CID90360040
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one
SMILESCC(C)(C)c1cc(C(=O)N2C[C@H]3CC[C@]4(NC(=O)c5ccccc5N4)[C@H]3C2)n[nH]1
InChIInChI=1S/C22H27N5O2/c1-21(2,3)18-10-17(25-26-18)20(29)27-11-13-8-9-22(15(13)12-27)23-16-7-5-4-6-14(16)19(28)24-22/h4-7,10,13,15,23H,8-9,11-12H2,1-3H3,(H,24,28)(H,25,26)/t13-,15+,22+/m1/s1
InChIKeySNXIKTKBJPRQCC-OXDBHQQFSA-N
XLogP2.74
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one?
The IUPAC name of (3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one (CID 90360040) is (3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one.
What is the SMILES notation for (3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one?
The canonical SMILES for (3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one is CC(C)(C)c1cc(C(=O)N2C[C@H]3CC[C@]4(NC(=O)c5ccccc5N4)[C@H]3C2)n[nH]1.
What is the InChIKey of (3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one?
The InChIKey is SNXIKTKBJPRQCC-OXDBHQQFSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-21(2,3)18-10-17(25-26-18)20(29)27-11-13-8-9-22(15(13)12-27)23-16-7-5-4-6-14(16)19(28)24-22/h4-7,10,13,15,23H,8-9,11-12H2,1-3H3,(H,24,28)(H,25,26)/t13-,15+,22+/m1/s1.
What are the key properties of (3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one?
(3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one has a molecular weight of 393.49 g/mol, XLogP of 2.74, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-2-(5-tert-butyl-1H-pyrazole-3-carbonyl)spiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,2'-1,3-dihydroquinazoline]-4'-one is sourced from PubChem (CID 90360040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).