(2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione

C23H32N4O3 — CID 124827546

IUPAC(2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
SMILESCc1ccc2c(c1)N[C@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC[C@@H](C)C3)CC1)NC2=O
InChIInChI=1S/C23H32N4O3/c1-15-6-7-18-19(13-15)24-23(25-21(18)29)9-8-20(28)27(12-10-23)17(3)22(30)26-11-4-5-16(2)14-26/h6-7,13,16-17,24H,4-5,8-12,14H2,1-3H3,(H,25,29)/t16-,17+,23-/m1/s1
InChIKeyPUKBQHNKFFAEQX-SAHWJRBASA-N
MW412.53 g/mol
LogP2.51
Rot. Bonds2

About (2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione

(2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione (PubChem CID 124827546) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name(2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
PubChem CID124827546
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name(2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
SMILESCc1ccc2c(c1)N[C@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC[C@@H](C)C3)CC1)NC2=O
InChIInChI=1S/C23H32N4O3/c1-15-6-7-18-19(13-15)24-23(25-21(18)29)9-8-20(28)27(12-10-23)17(3)22(30)26-11-4-5-16(2)14-26/h6-7,13,16-17,24H,4-5,8-12,14H2,1-3H3,(H,25,29)/t16-,17+,23-/m1/s1
InChIKeyPUKBQHNKFFAEQX-SAHWJRBASA-N
XLogP2.51
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione with MolForge

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Related Compounds

6-chloro-1'-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 110212262
(2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-pyridin-4-ylethyl)propanamide
CID 95794868
(2R)-1'-[(2R)-1-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-2',4-dione
CID 124869372
(2R)-N-cyclobutyl-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanamide
CID 95793739
1'-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 110211989
(2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 95794830
(2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 95794825
ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate
CID 95793434
1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110213147
N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide
CID 110212320
1'-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-7-methylspiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 110213101
(2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide
CID 95793724

Frequently Asked Questions

What is the IUPAC name of (2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The IUPAC name of (2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione (CID 124827546) is (2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione.
What is the SMILES notation for (2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The canonical SMILES for (2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione is Cc1ccc2c(c1)N[C@]1(CCC(=O)N([C@@H](C)C(=O)N3CCC[C@@H](C)C3)CC1)NC2=O.
What is the InChIKey of (2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
The InChIKey is PUKBQHNKFFAEQX-SAHWJRBASA-N. The full InChI is InChI=1S/C23H32N4O3/c1-15-6-7-18-19(13-15)24-23(25-21(18)29)9-8-20(28)27(12-10-23)17(3)22(30)26-11-4-5-16(2)14-26/h6-7,13,16-17,24H,4-5,8-12,14H2,1-3H3,(H,25,29)/t16-,17+,23-/m1/s1.
What are the key properties of (2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione?
(2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione has a molecular weight of 412.53 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-7-methyl-1'-[(2S)-1-[(3R)-3-methylpiperidin-1-yl]-1-oxopropan-2-yl]spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 124827546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).