methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate

C30H37N5O4 — CID 56974187

IUPACmethyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate
SMILESC=CC(=O)Nc1cc2c(NC(C)c3ccccc3)ncnc2cc1OC(CCC)N1CCCCC1C(=O)OC
InChIInChI=1S/C30H37N5O4/c1-5-12-28(35-16-11-10-15-25(35)30(37)38-4)39-26-18-23-22(17-24(26)34-27(36)6-2)29(32-19-31-23)33-20(3)21-13-8-7-9-14-21/h6-9,13-14,17-20,25,28H,2,5,10-12,15-16H2,1,3-4H3,(H,34,36)(H,31,32,33)
InChIKeyDHGFBYCSSYYZNZ-UHFFFAOYSA-N
MW531.66 g/mol
LogP5.46
Rot. Bonds11

About methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate

methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate (PubChem CID 56974187) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate
PubChem CID56974187
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Namemethyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate
SMILESC=CC(=O)Nc1cc2c(NC(C)c3ccccc3)ncnc2cc1OC(CCC)N1CCCCC1C(=O)OC
InChIInChI=1S/C30H37N5O4/c1-5-12-28(35-16-11-10-15-25(35)30(37)38-4)39-26-18-23-22(17-24(26)34-27(36)6-2)29(32-19-31-23)33-20(3)21-13-8-7-9-14-21/h6-9,13-14,17-20,25,28H,2,5,10-12,15-16H2,1,3-4H3,(H,34,36)(H,31,32,33)
InChIKeyDHGFBYCSSYYZNZ-UHFFFAOYSA-N
XLogP5.46
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate
CID 123856055
methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate
CID 22269954
N-[7-cyclopentyloxy-4-(1-phenylethylamino)quinazolin-6-yl]-4-(diethylamino)but-2-enamide
CID 66936910
ethyl 2-[4-[4-[[7-cyclopentyloxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]amino]-4-oxobut-2-enyl]piperazin-1-yl]acetate
CID 54492166
ethyl 1-[3-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperidine-2-carboxylate
CID 22269925
(E)-N-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]-4-[(3S)-3-methyl-2-oxomorpholin-4-yl]but-2-enamide
CID 70040116
4-[bis(2-methoxyethyl)amino]-N-[7-(cyclopropylmethoxy)-4-(1-phenylethylamino)quinazolin-6-yl]but-2-enamide
CID 66627956
N-[4-(3-chloro-4-fluoroanilino)-7-[1-(2,2-dimethyl-6-oxomorpholin-4-yl)butoxy]quinazolin-6-yl]prop-2-enamide
CID 91045424
ethyl 3-[4-[1-[4-(3-bromoanilino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxypropyl]piperazin-1-yl]propanoate
CID 56997297
N-[4-(3-methoxy-4-phenylmethoxyanilino)-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]prop-2-enamide
CID 18535837
methyl 1-[3-[[(E)-4-[[4-(3-bromoanilino)-7-methoxyquinazolin-6-yl]amino]-4-oxobut-2-enoyl]amino]propyl]piperidine-2-carboxylate
CID 22270129
[4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]-(oxan-4-yl)methanone
CID 59837956

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate (CID 56974187) is methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate is C=CC(=O)Nc1cc2c(NC(C)c3ccccc3)ncnc2cc1OC(CCC)N1CCCCC1C(=O)OC.
What is the InChIKey of methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate?
The InChIKey is DHGFBYCSSYYZNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-5-12-28(35-16-11-10-15-25(35)30(37)38-4)39-26-18-23-22(17-24(26)34-27(36)6-2)29(32-19-31-23)33-20(3)21-13-8-7-9-14-21/h6-9,13-14,17-20,25,28H,2,5,10-12,15-16H2,1,3-4H3,(H,34,36)(H,31,32,33).
What are the key properties of methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate?
methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 5.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate is sourced from PubChem (CID 56974187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).