methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate

C25H29N5O5 — CID 123856055

IUPACmethyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate
SMILESCCC(Oc1cc2ncnc(NC(C)c3ccccc3)c2cc1[N+](=O)[O-])N1CCCC1C(=O)OC
InChIInChI=1S/C25H29N5O5/c1-4-23(29-12-8-11-20(29)25(31)34-3)35-22-14-19-18(13-21(22)30(32)33)24(27-15-26-19)28-16(2)17-9-6-5-7-10-17/h5-7,9-10,13-16,20,23H,4,8,11-12H2,1-3H3,(H,26,27,28)
InChIKeySPXLPFHIQHWYKB-UHFFFAOYSA-N
MW479.54 g/mol
LogP4.46
Rot. Bonds9

About methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate

methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate (PubChem CID 123856055) has the molecular formula C25H29N5O5 and a molecular weight of 479.54 g/mol. Its IUPAC name is methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate
PubChem CID123856055
Molecular FormulaC25H29N5O5
Molecular Weight479.54 g/mol
Exact Mass479.22
IUPAC Namemethyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate
SMILESCCC(Oc1cc2ncnc(NC(C)c3ccccc3)c2cc1[N+](=O)[O-])N1CCCC1C(=O)OC
InChIInChI=1S/C25H29N5O5/c1-4-23(29-12-8-11-20(29)25(31)34-3)35-22-14-19-18(13-21(22)30(32)33)24(27-15-26-19)28-16(2)17-9-6-5-7-10-17/h5-7,9-10,13-16,20,23H,4,8,11-12H2,1-3H3,(H,26,27,28)
InChIKeySPXLPFHIQHWYKB-UHFFFAOYSA-N
XLogP4.46
TPSA119.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 1-[1-[4-(1-phenylethylamino)-6-(prop-2-enoylamino)quinazolin-7-yl]oxybutyl]piperidine-2-carboxylate
CID 56974187
methyl 1-[3-[6-amino-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate
CID 22269954
3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol
CID 22269993
[4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]-(oxan-4-yl)methanone
CID 59837956
6-iodo-7-methoxy-N-[(1R)-1-phenylethyl]quinazolin-4-amine
CID 69232909
7-methoxy-4-N-(1-phenylethyl)quinazoline-4,6-diamine
CID 22269913
methyl (2S)-1-benzhydrylpyrrolidine-2-carboxylate
CID 163261886
4-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxycyclohexan-1-one
CID 67348087
4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxycyclohexan-1-one
CID 58157263
6-(2-ethylpiperidin-1-yl)-5-nitro-N-(1-phenylethyl)pyrimidin-4-amine
CID 23492438
(2,6-dimethylmorpholin-4-yl)-[4-[7-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]oxypiperidin-1-yl]methanone
CID 59837948
7-methoxy-N-(1-phenylethyl)-6-piperidin-4-yloxyquinazolin-4-amine
CID 69197419

Frequently Asked Questions

What is the IUPAC name of methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate (CID 123856055) is methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate is CCC(Oc1cc2ncnc(NC(C)c3ccccc3)c2cc1[N+](=O)[O-])N1CCCC1C(=O)OC.
What is the InChIKey of methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate?
The InChIKey is SPXLPFHIQHWYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O5/c1-4-23(29-12-8-11-20(29)25(31)34-3)35-22-14-19-18(13-21(22)30(32)33)24(27-15-26-19)28-16(2)17-9-6-5-7-10-17/h5-7,9-10,13-16,20,23H,4,8,11-12H2,1-3H3,(H,26,27,28).
What are the key properties of methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate?
methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate has a molecular weight of 479.54 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[1-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 123856055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).