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

C23H27N5O3 — CID 95794830

IUPAC(2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1ccc2c(c1)N[C@@]1(CCC(=O)N([C@H](C)C(=O)NCc3ccccn3)CC1)NC2=O
InChIInChI=1S/C23H27N5O3/c1-15-6-7-18-19(13-15)26-23(27-22(18)31)9-8-20(29)28(12-10-23)16(2)21(30)25-14-17-5-3-4-11-24-17/h3-7,11,13,16,26H,8-10,12,14H2,1-2H3,(H,25,30)(H,27,31)/t16-,23+/m1/s1
InChIKeyCTWHIOALZOIZNP-MWTRTKDXSA-N
MW421.50 g/mol
LogP1.96
Rot. Bonds4

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

(2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide (PubChem CID 95794830) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is (2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide
PubChem CID95794830
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name(2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide
SMILESCc1ccc2c(c1)N[C@@]1(CCC(=O)N([C@H](C)C(=O)NCc3ccccn3)CC1)NC2=O
InChIInChI=1S/C23H27N5O3/c1-15-6-7-18-19(13-15)26-23(27-22(18)31)9-8-20(29)28(12-10-23)16(2)21(30)25-14-17-5-3-4-11-24-17/h3-7,11,13,16,26H,8-10,12,14H2,1-2H3,(H,25,30)(H,27,31)/t16-,23+/m1/s1
InChIKeyCTWHIOALZOIZNP-MWTRTKDXSA-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

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Related Compounds

(2S)-2-[(2R)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 95794825
2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 46962515
(2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-prop-2-ynylpropanamide
CID 95793724
N-tert-butyl-2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)propanamide
CID 110212320
ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate
CID 95793434
(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)-2-[(2R)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 95793794
(2R)-N-cyclopropyl-2-[(2R)-2',4-dioxospiro[1,3-dihydropyrido[2,3-d]pyrimidine-2,5'-azepane]-1'-yl]propanamide
CID 95793291
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
2-(3-oxo-6,7-dihydro-5H-cyclopenta[c]pyridazin-2-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 122279906
(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
2-(7-methyl-2',5-dioxospiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-1'-yl)-N-prop-2-enylpropanamide
CID 110213089

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide?
The IUPAC name of (2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide (CID 95794830) is (2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide is Cc1ccc2c(c1)N[C@@]1(CCC(=O)N([C@H](C)C(=O)NCc3ccccn3)CC1)NC2=O.
What is the InChIKey of (2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide?
The InChIKey is CTWHIOALZOIZNP-MWTRTKDXSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-15-6-7-18-19(13-15)26-23(27-22(18)31)9-8-20(29)28(12-10-23)16(2)21(30)25-14-17-5-3-4-11-24-17/h3-7,11,13,16,26H,8-10,12,14H2,1-2H3,(H,25,30)(H,27,31)/t16-,23+/m1/s1.
What are the key properties of (2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide?
(2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-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 (2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide is sourced from PubChem (CID 95794830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).