2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate

C27H35N5O4 — CID 54296325

IUPAC2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate
SMILESCC(C)COC(=O)CN1Cc2ccc(OCCCC(=O)NC3CCc4ccccc4N3)cc2N=C1N
InChIInChI=1S/C27H35N5O4/c1-18(2)17-36-26(34)16-32-15-20-9-11-21(14-23(20)30-27(32)28)35-13-5-8-25(33)31-24-12-10-19-6-3-4-7-22(19)29-24/h3-4,6-7,9,11,14,18,24,29H,5,8,10,12-13,15-17H2,1-2H3,(H2,28,30)(H,31,33)
InChIKeySBAKDTBWRZDGNP-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.31
Rot. Bonds10

About 2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate

2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate (PubChem CID 54296325) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is 2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Name2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate
PubChem CID54296325
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Name2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate
SMILESCC(C)COC(=O)CN1Cc2ccc(OCCCC(=O)NC3CCc4ccccc4N3)cc2N=C1N
InChIInChI=1S/C27H35N5O4/c1-18(2)17-36-26(34)16-32-15-20-9-11-21(14-23(20)30-27(32)28)35-13-5-8-25(33)31-24-12-10-19-6-3-4-7-22(19)29-24/h3-4,6-7,9,11,14,18,24,29H,5,8,10,12-13,15-17H2,1-2H3,(H2,28,30)(H,31,33)
InChIKeySBAKDTBWRZDGNP-UHFFFAOYSA-N
XLogP3.31
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate with MolForge

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Related Compounds

[2-(dimethylamino)-2-phenylethyl] 2-[2-amino-6-[4-[cyclopropylmethyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
CID 70412593
(2-chlorophenyl) 2-[2-(benzylcarbamoylamino)-7-[4-oxo-4-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)butoxy]-4H-quinazolin-3-yl]acetate
CID 54513728
4-[[2-amino-3-[2-[cyclohexyl(cyclopentyl)amino]-2-oxoethyl]-4H-quinazolin-6-yl]oxy]-N-butyl-N-cyclohexylbutanamide
CID 54139960
4-[[2-acetamido-3-[2-(methylamino)-2-oxoethyl]-4H-quinazolin-7-yl]oxy]-N-morpholin-4-ylbutanamide
CID 54451189
4-[[2-amino-3-[2-oxo-2-(N,2,6-trimethylanilino)ethyl]-4H-quinazolin-6-yl]oxy]-N-(6-hydroxyhexyl)-N-phenylbutanamide
CID 57312415
3,3-dimethylbutan-2-yl 2-[2-acetamido-6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-4H-quinazolin-3-yl]acetate
CID 54442856
3-[2-(2-methylpropoxy)ethylamino]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313556
3-(2-methylpropoxyamino)-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 103313456
N-(2-propan-2-yloxyethyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide
CID 104761979
2-methylpropyl 2-[3-(2,6-dioxopiperidin-3-yl)phenoxy]acetate
CID 167478794
3-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoylamino]butanoic acid
CID 119221434
2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561128

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate?
The IUPAC name of 2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate (CID 54296325) is 2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate.
What is the SMILES notation for 2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate?
The canonical SMILES for 2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate is CC(C)COC(=O)CN1Cc2ccc(OCCCC(=O)NC3CCc4ccccc4N3)cc2N=C1N.
What is the InChIKey of 2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate?
The InChIKey is SBAKDTBWRZDGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-18(2)17-36-26(34)16-32-15-20-9-11-21(14-23(20)30-27(32)28)35-13-5-8-25(33)31-24-12-10-19-6-3-4-7-22(19)29-24/h3-4,6-7,9,11,14,18,24,29H,5,8,10,12-13,15-17H2,1-2H3,(H2,28,30)(H,31,33).
What are the key properties of 2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate?
2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate has a molecular weight of 493.61 g/mol, XLogP of 3.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[2-amino-7-[4-oxo-4-(1,2,3,4-tetrahydroquinolin-2-ylamino)butoxy]-4H-quinazolin-3-yl]acetate is sourced from PubChem (CID 54296325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).