[[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate

C27H40N3O8P — CID 163399401

IUPAC[[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate
SMILESCOc1cc2ncnc(N3CCCC(CP(OCOC(=O)C(C)C)OCOC(=O)C(C)C)CC3)c2cc1OC
InChIInChI=1S/C27H40N3O8P/c1-18(2)26(31)35-16-37-39(38-17-36-27(32)19(3)4)14-20-8-7-10-30(11-9-20)25-21-12-23(33-5)24(34-6)13-22(21)28-15-29-25/h12-13,15,18-20H,7-11,14,16-17H2,1-6H3
InChIKeyNTXIHQURCMVQHT-UHFFFAOYSA-N
MW565.60 g/mol
LogP4.91
Rot. Bonds13

About [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate

[[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate (PubChem CID 163399401) has the molecular formula C27H40N3O8P and a molecular weight of 565.60 g/mol. Its IUPAC name is [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate
PubChem CID163399401
Molecular FormulaC27H40N3O8P
Molecular Weight565.60 g/mol
Exact Mass565.26
IUPAC Name[[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate
SMILESCOc1cc2ncnc(N3CCCC(CP(OCOC(=O)C(C)C)OCOC(=O)C(C)C)CC3)c2cc1OC
InChIInChI=1S/C27H40N3O8P/c1-18(2)26(31)35-16-37-39(38-17-36-27(32)19(3)4)14-20-8-7-10-30(11-9-20)25-21-12-23(33-5)24(34-6)13-22(21)28-15-29-25/h12-13,15,18-20H,7-11,14,16-17H2,1-6H3
InChIKeyNTXIHQURCMVQHT-UHFFFAOYSA-N
XLogP4.91
TPSA118.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.60
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-dimethoxyphosphane;ethane
CID 154673008
1-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-methylurea
CID 138468814
6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693156
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
(2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride
CID 18607961
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylphosphonous acid;ethane
CID 157041419
6,7-dimethoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]quinazoline
CID 167049154
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl-(propan-2-ylamino)phosphoryl]propan-2-amine
CID 138468581
4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline
CID 154582894
cyclohexyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 72722510

Frequently Asked Questions

What is the IUPAC name of [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate?
The IUPAC name of [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate (CID 163399401) is [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate is COc1cc2ncnc(N3CCCC(CP(OCOC(=O)C(C)C)OCOC(=O)C(C)C)CC3)c2cc1OC.
What is the InChIKey of [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate?
The InChIKey is NTXIHQURCMVQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N3O8P/c1-18(2)26(31)35-16-37-39(38-17-36-27(32)19(3)4)14-20-8-7-10-30(11-9-20)25-21-12-23(33-5)24(34-6)13-22(21)28-15-29-25/h12-13,15,18-20H,7-11,14,16-17H2,1-6H3.
What are the key properties of [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate?
[[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate has a molecular weight of 565.60 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(6,7-dimethoxyquinazolin-4-yl)azepan-4-yl]methyl-(2-methylpropanoyloxymethoxy)phosphanyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 163399401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).