(2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide

C23H27N5O3 — CID 95794825

IUPAC(2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccc2c(c1)N[C@]1(CCC(=O)N([C@@H](C)C(=O)NCc3cccnc3)CC1)NC2=O
InChIInChI=1S/C23H27N5O3/c1-15-5-6-18-19(12-15)26-23(27-22(18)31)8-7-20(29)28(11-9-23)16(2)21(30)25-14-17-4-3-10-24-13-17/h3-6,10,12-13,16,26H,7-9,11,14H2,1-2H3,(H,25,30)(H,27,31)/t16-,23+/m0/s1
InChIKeyBXWFDWXATQZIRF-QMHKHESXSA-N
MW421.50 g/mol
LogP1.96
Rot. Bonds4

About (2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide

(2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 95794825) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide
PubChem CID95794825
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide
SMILESCc1ccc2c(c1)N[C@]1(CCC(=O)N([C@@H](C)C(=O)NCc3cccnc3)CC1)NC2=O
InChIInChI=1S/C23H27N5O3/c1-15-5-6-18-19(12-15)26-23(27-22(18)31)8-7-20(29)28(11-9-23)16(2)21(30)25-14-17-4-3-10-24-13-17/h3-6,10,12-13,16,26H,7-9,11,14H2,1-2H3,(H,25,30)(H,27,31)/t16-,23+/m0/s1
InChIKeyBXWFDWXATQZIRF-QMHKHESXSA-N
XLogP1.96
TPSA103.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide with MolForge

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Related Compounds

(2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide
CID 95793724
(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
(2R)-N-cyclopropyl-2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]propanamide
CID 95793291
2-methyl-N-(pyridin-3-ylmethyl)-3-sulfanylpropanamide
CID 88670625
2-(3-methylphenoxy)-N-(pyridin-3-ylmethyl)propanamide
CID 21366996
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-(2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl)propanamide
CID 110212170
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 11939645
(2R)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)-N-(pyridin-3-ylmethyl)butanamide
CID 92723479
6-(2-fluoro-4-methylphenyl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 153360760
2-(4-oxo-2-thiophen-3-yl-1,3-thiazolidin-3-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 42815168
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 90517873
2-fluoro-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 62509197

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of (2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide (CID 95794825) is (2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide is Cc1ccc2c(c1)N[C@]1(CCC(=O)N([C@@H](C)C(=O)NCc3cccnc3)CC1)NC2=O.
What is the InChIKey of (2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is BXWFDWXATQZIRF-QMHKHESXSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15-5-6-18-19(12-15)26-23(27-22(18)31)8-7-20(29)28(11-9-23)16(2)21(30)25-14-17-4-3-10-24-13-17/h3-6,10,12-13,16,26H,7-9,11,14H2,1-2H3,(H,25,30)(H,27,31)/t16-,23+/m0/s1.
What are the key properties of (2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide?
(2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 421.50 g/mol, XLogP of 1.96, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 95794825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).