(2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid

C23H32N2O7 — CID 163341583

IUPAC(2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)NCC3(O)CCCCC3)OCC(=O)N2C2CC2)cc1.O=CO
InChIInChI=1S/C22H30N2O5.CH2O2/c1-28-17-9-5-15(6-10-17)19-20(29-13-18(25)24(19)16-7-8-16)21(26)23-14-22(27)11-3-2-4-12-22;2-1-3/h5-6,9-10,16,19-20,27H,2-4,7-8,11-14H2,1H3,(H,23,26);1H,(H,2,3)/t19-,20+;/m1./s1
InChIKeyALXRZFVVWDGILN-FDOHDBATSA-N
MW448.52 g/mol
LogP1.64
Rot. Bonds6

About (2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid

(2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid (PubChem CID 163341583) has the molecular formula C23H32N2O7 and a molecular weight of 448.52 g/mol. Its IUPAC name is (2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid.

Molecular Properties

Compound Name(2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid
PubChem CID163341583
Molecular FormulaC23H32N2O7
Molecular Weight448.52 g/mol
Exact Mass448.22
IUPAC Name(2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)NCC3(O)CCCCC3)OCC(=O)N2C2CC2)cc1.O=CO
InChIInChI=1S/C22H30N2O5.CH2O2/c1-28-17-9-5-15(6-10-17)19-20(29-13-18(25)24(19)16-7-8-16)21(26)23-14-22(27)11-3-2-4-12-22;2-1-3/h5-6,9-10,16,19-20,27H,2-4,7-8,11-14H2,1H3,(H,23,26);1H,(H,2,3)/t19-,20+;/m1./s1
InChIKeyALXRZFVVWDGILN-FDOHDBATSA-N
XLogP1.64
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid?
The IUPAC name of (2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid (CID 163341583) is (2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid.
What is the SMILES notation for (2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid?
The canonical SMILES for (2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid is COc1ccc([C@@H]2[C@@H](C(=O)NCC3(O)CCCCC3)OCC(=O)N2C2CC2)cc1.O=CO.
What is the InChIKey of (2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid?
The InChIKey is ALXRZFVVWDGILN-FDOHDBATSA-N. The full InChI is InChI=1S/C22H30N2O5.CH2O2/c1-28-17-9-5-15(6-10-17)19-20(29-13-18(25)24(19)16-7-8-16)21(26)23-14-22(27)11-3-2-4-12-22;2-1-3/h5-6,9-10,16,19-20,27H,2-4,7-8,11-14H2,1H3,(H,23,26);1H,(H,2,3)/t19-,20+;/m1./s1.
What are the key properties of (2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid?
(2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid has a molecular weight of 448.52 g/mol, XLogP of 1.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-cyclopropyl-N-[(1-hydroxycyclohexyl)methyl]-3-(4-methoxyphenyl)-5-oxomorpholine-2-carboxamide;formic acid is sourced from PubChem (CID 163341583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).