tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C23H30N5O4- — CID 59239607

IUPACtert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC[C@H]1COCCN1c1nc(-c2ccc(N[O-])cc2)nc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H30N5O4/c1-15-14-31-12-11-28(15)21-18-13-27(22(29)32-23(2,3)4)10-9-19(18)24-20(25-21)16-5-7-17(26-30)8-6-16/h5-8,15,26H,9-14H2,1-4H3/q-1/t15-/m0/s1
InChIKeyOODOSEQUNOPWBO-HNNXBMFYSA-N
MW440.52 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 59239607) has the molecular formula C23H30N5O4- and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID59239607
Molecular FormulaC23H30N5O4-
Molecular Weight440.52 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESC[C@H]1COCCN1c1nc(-c2ccc(N[O-])cc2)nc2c1CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C23H30N5O4/c1-15-14-31-12-11-28(15)21-18-13-27(22(29)32-23(2,3)4)10-9-19(18)24-20(25-21)16-5-7-17(26-30)8-6-16/h5-8,15,26H,9-14H2,1-4H3/q-1/t15-/m0/s1
InChIKeyOODOSEQUNOPWBO-HNNXBMFYSA-N
XLogP3.57
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66687179
tert-butyl 2-chloro-4-(3-methylmorpholin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 87108094
tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(6-oxo-1H-pyrimidin-2-yl)amino]phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59239397
tert-butyl 2-(4-amino-3-fluorophenyl)-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 66679191
4-[4-[(3S)-3-methylmorpholin-4-yl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]-N-oxidoaniline
CID 140586056
1-ethyl-3-[4-[6-(2-methoxyacetyl)-4-[(3S)-3-methylmorpholin-4-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]phenyl]urea
CID 59239098
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-[(3S)-3-methylmorpholin-4-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 46913172
ethyl 2-[4-(ethylcarbamoylamino)phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 75252048
2-[4-[[2-(methylamino)-2-oxoethyl]carbamoylamino]phenyl]-4-(3-methylmorpholin-4-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic acid
CID 66686909
1-[4-[7-acetyl-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59239532
1-[4-[7-(2-amino-2-methylpropanoyl)-4-[(3S)-3-methylmorpholin-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-ethylurea
CID 67177015
1-[4-[7-acetyl-4-(3-methylmorpholin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 67176579

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 59239607) is tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is C[C@H]1COCCN1c1nc(-c2ccc(N[O-])cc2)nc2c1CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is OODOSEQUNOPWBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H30N5O4/c1-15-14-31-12-11-28(15)21-18-13-27(22(29)32-23(2,3)4)10-9-19(18)24-20(25-21)16-5-7-17(26-30)8-6-16/h5-8,15,26H,9-14H2,1-4H3/q-1/t15-/m0/s1.
What are the key properties of tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S)-3-methylmorpholin-4-yl]-2-[4-(oxidoamino)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59239607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).