tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium

C27H35N5O3S — CID 175981519

IUPACtert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium
SMILESCc1cc([C@@H](C)N[S+]([O-])C(C)(C)C)c2nc(N3Cc4ccccc4C3)n(N3CCOCC3)c(=O)c2c1
InChIInChI=1S/C27H35N5O3S/c1-18-14-22(19(2)29-36(34)27(3,4)5)24-23(15-18)25(33)32(31-10-12-35-13-11-31)26(28-24)30-16-20-8-6-7-9-21(20)17-30/h6-9,14-15,19,29H,10-13,16-17H2,1-5H3/t19-,36?/m1/s1
InChIKeyMPKZXSXOZUXBFJ-BOKIGPQVSA-N
MW509.68 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium

tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium (PubChem CID 175981519) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium
PubChem CID175981519
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC Nametert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium
SMILESCc1cc([C@@H](C)N[S+]([O-])C(C)(C)C)c2nc(N3Cc4ccccc4C3)n(N3CCOCC3)c(=O)c2c1
InChIInChI=1S/C27H35N5O3S/c1-18-14-22(19(2)29-36(34)27(3,4)5)24-23(15-18)25(33)32(31-10-12-35-13-11-31)26(28-24)30-16-20-8-6-7-9-21(20)17-30/h6-9,14-15,19,29H,10-13,16-17H2,1-5H3/t19-,36?/m1/s1
InChIKeyMPKZXSXOZUXBFJ-BOKIGPQVSA-N
XLogP3.31
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium
CID 174317987
tert-butyl-[[(1R)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)propyl]amino]-oxidosulfanium
CID 175998947
tert-butyl-[1-[2-(cyclopropylmethyl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-oxidosulfanium
CID 174056333
[[(1R)-1-[6-bromo-3-cyclopropyl-2-(oxan-4-yl)-4-oxoquinazolin-8-yl]ethyl]amino]-tert-butyl-oxidosulfanium
CID 175998940
tert-butyl-[1-(9-methyl-5-phenyl-[1,2,4]triazolo[4,3-c]quinazolin-7-yl)ethylamino]-oxidosulfanium
CID 174056509
[1-[2-(1,3-benzothiazol-7-yl)-3,6-dimethyl-4-oxoquinazolin-8-yl]ethylamino]-tert-butyl-oxidosulfanium
CID 174056124
2-(1,3-dihydroisoindol-2-yl)-3,6-dimethyl-8-[1-[2-(2H-tetrazol-5-yl)anilino]ethyl]quinazolin-4-one
CID 169212687
2-[[(1S)-1-(3,6-dimethyl-2-morpholin-4-yl-4-oxoquinazolin-8-yl)ethyl]amino]benzoic acid
CID 170753200
8-[1-(2-dimethylphosphorylanilino)ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753683
8-[1-[2-(2-hydroxyacetyl)anilino]ethyl]-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753581
8-(1-aminoethyl)-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170754048
8-(1-bromoethyl)-3,6-dimethyl-2-morpholin-4-ylquinazolin-4-one
CID 170753277

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium (CID 175981519) is tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium is Cc1cc([C@@H](C)N[S+]([O-])C(C)(C)C)c2nc(N3Cc4ccccc4C3)n(N3CCOCC3)c(=O)c2c1.
What is the InChIKey of tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium?
The InChIKey is MPKZXSXOZUXBFJ-BOKIGPQVSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-18-14-22(19(2)29-36(34)27(3,4)5)24-23(15-18)25(33)32(31-10-12-35-13-11-31)26(28-24)30-16-20-8-6-7-9-21(20)17-30/h6-9,14-15,19,29H,10-13,16-17H2,1-5H3/t19-,36?/m1/s1.
What are the key properties of tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium?
tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium has a molecular weight of 509.68 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R)-1-[2-(1,3-dihydroisoindol-2-yl)-6-methyl-3-morpholin-4-yl-4-oxoquinazolin-8-yl]ethyl]amino]-oxidosulfanium is sourced from PubChem (CID 175981519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).