tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate

C33H46N4O5 — CID 174192508

IUPACtert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate
SMILESCCCCCCCOc1cccc([C@@H](C)Nc2ncnc3c(OCC(=O)OC(C)(C)C)cc(N4CCOCC4)cc23)c1
InChIInChI=1S/C33H46N4O5/c1-6-7-8-9-10-16-40-27-13-11-12-25(19-27)24(2)36-32-28-20-26(37-14-17-39-18-15-37)21-29(31(28)34-23-35-32)41-22-30(38)42-33(3,4)5/h11-13,19-21,23-24H,6-10,14-18,22H2,1-5H3,(H,34,35,36)/t24-/m1/s1
InChIKeyYYGQPSAPYCVWKH-XMMPIXPASA-N
MW578.75 g/mol
LogP6.71
Rot. Bonds14

About tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate

tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate (PubChem CID 174192508) has the molecular formula C33H46N4O5 and a molecular weight of 578.75 g/mol. Its IUPAC name is tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate
PubChem CID174192508
Molecular FormulaC33H46N4O5
Molecular Weight578.75 g/mol
Exact Mass578.35
IUPAC Nametert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate
SMILESCCCCCCCOc1cccc([C@@H](C)Nc2ncnc3c(OCC(=O)OC(C)(C)C)cc(N4CCOCC4)cc23)c1
InChIInChI=1S/C33H46N4O5/c1-6-7-8-9-10-16-40-27-13-11-12-25(19-27)24(2)36-32-28-20-26(37-14-17-39-18-15-37)21-29(31(28)34-23-35-32)41-22-30(38)42-33(3,4)5/h11-13,19-21,23-24H,6-10,14-18,22H2,1-5H3,(H,34,35,36)/t24-/m1/s1
InChIKeyYYGQPSAPYCVWKH-XMMPIXPASA-N
XLogP6.71
TPSA95.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate with MolForge

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Related Compounds

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CID 67527115
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CID 175993644
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
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CID 170309775
ethyl 7-[3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]heptanoate
CID 164593056
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CID 164901886
1-[4-[4-(3-hexoxyphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729325
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CID 54006267
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CID 93007499
2-carbazol-9-yl-2-[5-(3-morpholin-4-ylphenoxy)pentoxy]acetic acid
CID 69423408
3-hexoxy-N-(2-morpholin-4-ylethyl)aniline
CID 54806895
tert-butyl N-[[5-[(3-morpholin-4-ylphenoxy)methyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]carbamate
CID 90292478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate (CID 174192508) is tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate is CCCCCCCOc1cccc([C@@H](C)Nc2ncnc3c(OCC(=O)OC(C)(C)C)cc(N4CCOCC4)cc23)c1.
What is the InChIKey of tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate?
The InChIKey is YYGQPSAPYCVWKH-XMMPIXPASA-N. The full InChI is InChI=1S/C33H46N4O5/c1-6-7-8-9-10-16-40-27-13-11-12-25(19-27)24(2)36-32-28-20-26(37-14-17-39-18-15-37)21-29(31(28)34-23-35-32)41-22-30(38)42-33(3,4)5/h11-13,19-21,23-24H,6-10,14-18,22H2,1-5H3,(H,34,35,36)/t24-/m1/s1.
What are the key properties of tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate?
tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate has a molecular weight of 578.75 g/mol, XLogP of 6.71, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[(1R)-1-(3-heptoxyphenyl)ethyl]amino]-6-morpholin-4-ylquinazolin-8-yl]oxyacetate is sourced from PubChem (CID 174192508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).