(2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C31H37BrN6O4 — CID 155321718

IUPAC(2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESC=CC[C@@]1(Cc2ccccc2Br)CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)O)[C@@H](CC#N)C2)C1=O
InChIInChI=1S/C31H37BrN6O4/c1-3-12-31(18-21-7-4-5-9-25(21)32)13-10-24-26(27(31)39)34-29(42-20-23-8-6-15-36(23)2)35-28(24)37-16-17-38(30(40)41)22(19-37)11-14-33/h3-5,7,9,22-23H,1,6,8,10-13,15-20H2,2H3,(H,40,41)/t22-,23-,31-/m0/s1
InChIKeyCWWMWQKYNJCDCH-BVXAZASISA-N
MW637.58 g/mol
LogP4.73
Rot. Bonds9

About (2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 155321718) has the molecular formula C31H37BrN6O4 and a molecular weight of 637.58 g/mol. Its IUPAC name is (2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID155321718
Molecular FormulaC31H37BrN6O4
Molecular Weight637.58 g/mol
Exact Mass636.21
IUPAC Name(2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESC=CC[C@@]1(Cc2ccccc2Br)CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)O)[C@@H](CC#N)C2)C1=O
InChIInChI=1S/C31H37BrN6O4/c1-3-12-31(18-21-7-4-5-9-25(21)32)13-10-24-26(27(31)39)34-29(42-20-23-8-6-15-36(23)2)35-28(24)37-16-17-38(30(40)41)22(19-37)11-14-33/h3-5,7,9,22-23H,1,6,8,10-13,15-20H2,2H3,(H,40,41)/t22-,23-,31-/m0/s1
InChIKeyCWWMWQKYNJCDCH-BVXAZASISA-N
XLogP4.73
TPSA122.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.58
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2'-oxo-1'-phenylspiro[6,8-dihydro-5H-quinazoline-7,4'-pyrrolidine]-4-yl]piperazine-1-carboxylic acid
CID 175264395
2-[4-[(2S)-3-methoxy-2'-[(1-methylpyrrolidin-2-yl)methoxy]-8'-oxospiro[3,4-dihydrothiochromene-2,7'-5,6-dihydroquinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164982345
2-[(2S)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2-oxospiro[1,3-dihydroisothiochromene-4,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 166651950
(2S)-4-[8-(8-bromoisoquinolin-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 146425242
2-(cyanomethyl)-4-[6-[(2,3-dimethylphenyl)methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175291195
2-[(2S)-4-[(2S,3S)-2-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171904215
2-[(2S)-4-[(2R,3S)-2-methyl-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,6-dihydropyrano[2,3-d]pyrimidine]-4'-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 171904214
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 163270250
2-[(2S)-4-[9-cyclopropyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156703899
2-(cyanomethyl)-4-[7-(5-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175579548
4-[7-chloro-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrido[2,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 170310677
2-[4-[(7R)-7-(3-fluoro-2-methylphenoxy)-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-oxo-6,7-dihydro-5H-quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 155726810

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 155321718) is (2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is C=CC[C@@]1(Cc2ccccc2Br)CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)O)[C@@H](CC#N)C2)C1=O.
What is the InChIKey of (2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is CWWMWQKYNJCDCH-BVXAZASISA-N. The full InChI is InChI=1S/C31H37BrN6O4/c1-3-12-31(18-21-7-4-5-9-25(21)32)13-10-24-26(27(31)39)34-29(42-20-23-8-6-15-36(23)2)35-28(24)37-16-17-38(30(40)41)22(19-37)11-14-33/h3-5,7,9,22-23H,1,6,8,10-13,15-20H2,2H3,(H,40,41)/t22-,23-,31-/m0/s1.
What are the key properties of (2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 637.58 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(7R)-7-[(2-bromophenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-oxo-7-prop-2-enyl-5,6-dihydroquinazolin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 155321718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).