N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide

C21H27N3O5 — CID 165422998

IUPACN-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide
SMILESCn1c(=O)cc(C(=O)N[C@H]2CCO[C@H](CN3CCOCC3)[C@H]2O)c2ccccc21
InChIInChI=1S/C21H27N3O5/c1-23-17-5-3-2-4-14(17)15(12-19(23)25)21(27)22-16-6-9-29-18(20(16)26)13-24-7-10-28-11-8-24/h2-5,12,16,18,20,26H,6-11,13H2,1H3,(H,22,27)/t16-,18+,20-/m0/s1
InChIKeyKFVWMBIDUFPYPU-HQRMLTQVSA-N
MW401.46 g/mol
LogP0.12
Rot. Bonds4

About N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide

N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide (PubChem CID 165422998) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide
PubChem CID165422998
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC NameN-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide
SMILESCn1c(=O)cc(C(=O)N[C@H]2CCO[C@H](CN3CCOCC3)[C@H]2O)c2ccccc21
InChIInChI=1S/C21H27N3O5/c1-23-17-5-3-2-4-14(17)15(12-19(23)25)21(27)22-16-6-9-29-18(20(16)26)13-24-7-10-28-11-8-24/h2-5,12,16,18,20,26H,6-11,13H2,1H3,(H,22,27)/t16-,18+,20-/m0/s1
InChIKeyKFVWMBIDUFPYPU-HQRMLTQVSA-N
XLogP0.12
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide?
The IUPAC name of N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide (CID 165422998) is N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide.
What is the SMILES notation for N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide?
The canonical SMILES for N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide is Cn1c(=O)cc(C(=O)N[C@H]2CCO[C@H](CN3CCOCC3)[C@H]2O)c2ccccc21.
What is the InChIKey of N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide?
The InChIKey is KFVWMBIDUFPYPU-HQRMLTQVSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-23-17-5-3-2-4-14(17)15(12-19(23)25)21(27)22-16-6-9-29-18(20(16)26)13-24-7-10-28-11-8-24/h2-5,12,16,18,20,26H,6-11,13H2,1H3,(H,22,27)/t16-,18+,20-/m0/s1.
What are the key properties of N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide?
N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-3-hydroxy-2-(morpholin-4-ylmethyl)oxan-4-yl]-1-methyl-2-oxoquinoline-4-carboxamide is sourced from PubChem (CID 165422998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).