(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine

C23H26N6O4 — CID 58279483

IUPAC(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C23H26N6O4/c1-15-13-32-11-9-27(15)22-19-7-8-20(17-3-5-18(6-4-17)29(30)31)24-21(19)25-23(26-22)28-10-12-33-14-16(28)2/h3-8,15-16H,9-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyXSKGTHOVNPOCHV-HOTGVXAUSA-N
MW450.50 g/mol
LogP3.05
Rot. Bonds4

About (3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine

(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine (PubChem CID 58279483) has the molecular formula C23H26N6O4 and a molecular weight of 450.50 g/mol. Its IUPAC name is (3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine
PubChem CID58279483
Molecular FormulaC23H26N6O4
Molecular Weight450.50 g/mol
Exact Mass450.20
IUPAC Name(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine
SMILESC[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc([N+](=O)[O-])cc3)nc2n1
InChIInChI=1S/C23H26N6O4/c1-15-13-32-11-9-27(15)22-19-7-8-20(17-3-5-18(6-4-17)29(30)31)24-21(19)25-23(26-22)28-10-12-33-14-16(28)2/h3-8,15-16H,9-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyXSKGTHOVNPOCHV-HOTGVXAUSA-N
XLogP3.05
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine?
The IUPAC name of (3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine (CID 58279483) is (3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for (3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for (3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine is C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc([N+](=O)[O-])cc3)nc2n1.
What is the InChIKey of (3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine?
The InChIKey is XSKGTHOVNPOCHV-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H26N6O4/c1-15-13-32-11-9-27(15)22-19-7-8-20(17-3-5-18(6-4-17)29(30)31)24-21(19)25-23(26-22)28-10-12-33-14-16(28)2/h3-8,15-16H,9-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine?
(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine has a molecular weight of 450.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 58279483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).