4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid

C22H28BrN5O4 — CID 174234374

IUPAC4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)O)CC2)c2c3c(c(Br)cc2n1)CCCO3
InChIInChI=1S/C22H28BrN5O4/c1-26-6-2-4-14(26)13-32-21-24-17-12-16(23)15-5-3-11-31-19(15)18(17)20(25-21)27-7-9-28(10-8-27)22(29)30/h12,14H,2-11,13H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyNMJWVXKJNMYYJE-AWEZNQCLSA-N
MW506.40 g/mol
LogP2.99
Rot. Bonds4

About 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid

4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid (PubChem CID 174234374) has the molecular formula C22H28BrN5O4 and a molecular weight of 506.40 g/mol. Its IUPAC name is 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid
PubChem CID174234374
Molecular FormulaC22H28BrN5O4
Molecular Weight506.40 g/mol
Exact Mass505.13
IUPAC Name4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid
SMILESCN1CCC[C@H]1COc1nc(N2CCN(C(=O)O)CC2)c2c3c(c(Br)cc2n1)CCCO3
InChIInChI=1S/C22H28BrN5O4/c1-26-6-2-4-14(26)13-32-21-24-17-12-16(23)15-5-3-11-31-19(15)18(17)20(25-21)27-7-9-28(10-8-27)22(29)30/h12,14H,2-11,13H2,1H3,(H,29,30)/t14-/m0/s1
InChIKeyNMJWVXKJNMYYJE-AWEZNQCLSA-N
XLogP2.99
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

4-[4-bromo-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,3-dihydrofuro[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid
CID 174234411
tert-butyl 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylate
CID 171582481
4-[4-bromo-7-[(1-methylpyrrolidin-2-yl)methoxy]furo[2,3-f]quinazolin-9-yl]piperazine-1-carboxylic acid
CID 174238315
4-[5-formyl-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175100532
4-[7-bromo-6-cyclopropyl-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 174158210
7-[7-bromo-6-methoxy-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
CID 175930542
4-[7-bromo-8-fluoro-6-formyl-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazine-1-carboxylic acid
CID 174199953
1-[(2R)-4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 171582297
2-[(2S)-4-[5-(5-chloro-6-methyl-1H-indazol-4-yl)-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
CID 171582205
2-[4-[5-(2-amino-7-fluoro-1,3-benzothiazol-4-yl)-8-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazin-2-yl]acetonitrile
CID 174237460
1-[4-[2-[(1-methylpyrrolidin-2-yl)methoxy]spiro[6,8-dihydro-5H-quinazoline-7,1'-cyclohexane]-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 146389808
tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158570309

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid (CID 174234374) is 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid is CN1CCC[C@H]1COc1nc(N2CCN(C(=O)O)CC2)c2c3c(c(Br)cc2n1)CCCO3.
What is the InChIKey of 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid?
The InChIKey is NMJWVXKJNMYYJE-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28BrN5O4/c1-26-6-2-4-14(26)13-32-21-24-17-12-16(23)15-5-3-11-31-19(15)18(17)20(25-21)27-7-9-28(10-8-27)22(29)30/h12,14H,2-11,13H2,1H3,(H,29,30)/t14-/m0/s1.
What are the key properties of 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid?
4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid has a molecular weight of 506.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-8-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3,4-dihydro-2H-pyrano[2,3-f]quinazolin-10-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174234374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).