methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate

C24H25N3O5 — CID 135925812

IUPACmethyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)nc2c1
InChIInChI=1S/C24H25N3O5/c1-30-24(29)16-5-7-17-18(12-16)25-22(26-23(17)28)14-27-9-2-4-19(27)15-6-8-20-21(13-15)32-11-3-10-31-20/h5-8,12-13,19H,2-4,9-11,14H2,1H3,(H,25,26,28)/t19-/m0/s1
InChIKeyUGEWAKXIYTVVIA-IBGZPJMESA-N
MW435.48 g/mol
LogP3.21
Rot. Bonds4

About methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate

methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate (PubChem CID 135925812) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
PubChem CID135925812
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Namemethyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
SMILESCOC(=O)c1ccc2c(=O)[nH]c(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)nc2c1
InChIInChI=1S/C24H25N3O5/c1-30-24(29)16-5-7-17-18(12-16)25-22(26-23(17)28)14-27-9-2-4-19(27)15-6-8-20-21(13-15)32-11-3-10-31-20/h5-8,12-13,19H,2-4,9-11,14H2,1H3,(H,25,26,28)/t19-/m0/s1
InChIKeyUGEWAKXIYTVVIA-IBGZPJMESA-N
XLogP3.21
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-oxo-2-[[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]methyl]-3H-quinazoline-7-carboxylate
CID 135883423
methyl 4-oxo-2-[(2-thiophen-2-ylpyrrolidin-1-yl)methyl]-3H-quinazoline-7-carboxylate
CID 135997925
methyl 2-[(3-methylpiperidin-1-yl)methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135976918
methyl 2-[[(3R)-3-ethylpiperidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135883944
methyl 2-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135873485
methyl 2-[[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135938882
6,7-dimethoxy-2-[[(2S)-2-phenylpyrrolidin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951577
2-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8586170
methyl 4-oxo-2-[[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3H-quinazoline-7-carboxylate
CID 135925785
methyl 2-[[cyclohexylmethyl(methyl)amino]methyl]-4-oxo-3H-quinazoline-7-carboxylate
CID 135901406
methyl (1Z)-4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-N-formylbenzenecarbohydrazonate
CID 146419698
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 9403024

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate (CID 135925812) is methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate is COC(=O)c1ccc2c(=O)[nH]c(CN3CCC[C@H]3c3ccc4c(c3)OCCCO4)nc2c1.
What is the InChIKey of methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
The InChIKey is UGEWAKXIYTVVIA-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25N3O5/c1-30-24(29)16-5-7-17-18(12-16)25-22(26-23(17)28)14-27-9-2-4-19(27)15-6-8-20-21(13-15)32-11-3-10-31-20/h5-8,12-13,19H,2-4,9-11,14H2,1H3,(H,25,26,28)/t19-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate?
methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4-oxo-3H-quinazoline-7-carboxylate is sourced from PubChem (CID 135925812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).