(3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide

C20H28N2O3 — CID 100603812

IUPAC(3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
SMILESC[C@H](O)C[C@@H]1COCCN1C(=O)N[C@@H]1C[C@H]2CCCc3cccc1c32
InChIInChI=1S/C20H28N2O3/c1-13(23)10-16-12-25-9-8-22(16)20(24)21-18-11-15-6-2-4-14-5-3-7-17(18)19(14)15/h3,5,7,13,15-16,18,23H,2,4,6,8-12H2,1H3,(H,21,24)/t13-,15+,16+,18+/m0/s1
InChIKeyXTWNSSLULCMLMZ-AAJLLMFJSA-N
MW344.46 g/mol
LogP2.73
Rot. Bonds3

About (3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide

(3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide (PubChem CID 100603812) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
PubChem CID100603812
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
SMILESC[C@H](O)C[C@@H]1COCCN1C(=O)N[C@@H]1C[C@H]2CCCc3cccc1c32
InChIInChI=1S/C20H28N2O3/c1-13(23)10-16-12-25-9-8-22(16)20(24)21-18-11-15-6-2-4-14-5-3-7-17(18)19(14)15/h3,5,7,13,15-16,18,23H,2,4,6,8-12H2,1H3,(H,21,24)/t13-,15+,16+,18+/m0/s1
InChIKeyXTWNSSLULCMLMZ-AAJLLMFJSA-N
XLogP2.73
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide with MolForge

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Related Compounds

(3R)-3-[(2S)-2-hydroxypropyl]-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]morpholine-4-carboxamide
CID 124728457
(3R)-N-[(1R)-1-(furan-2-yl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
CID 98871019
(3S)-3-[(2S)-2-hydroxypropyl]-N-[(2S,4S)-4-methylhexan-2-yl]morpholine-4-carboxamide
CID 129429318
(3S)-3-(2-methylpropyl)-N-phenylmorpholine-4-carboxamide
CID 95904890
N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]morpholine-4-carboxamide
CID 40653878
(3S)-N-[(S)-cyclopropyl-(4-fluorophenyl)methyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
CID 100907589
(3R)-3-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)morpholine-4-carboxamide
CID 99630364
1-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[[(1R,3S)-3-hydroxycyclopentyl]methyl]urea
CID 99792986
1-(1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl)-3-[3-(2-hydroxyethoxy)propyl]urea
CID 110024207
(3S)-N-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide
CID 99636601
N-[(2,4-dichlorophenyl)methyl]-3-(2-hydroxypropyl)morpholine-4-carboxamide
CID 86795720
N-(4-hydroxycyclohexyl)-3-(2-hydroxy-2-thiophen-2-ylethyl)morpholine-4-carboxamide
CID 71855344

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
The IUPAC name of (3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide (CID 100603812) is (3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide.
What is the SMILES notation for (3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
The canonical SMILES for (3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide is C[C@H](O)C[C@@H]1COCCN1C(=O)N[C@@H]1C[C@H]2CCCc3cccc1c32.
What is the InChIKey of (3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
The InChIKey is XTWNSSLULCMLMZ-AAJLLMFJSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-13(23)10-16-12-25-9-8-22(16)20(24)21-18-11-15-6-2-4-14-5-3-7-17(18)19(14)15/h3,5,7,13,15-16,18,23H,2,4,6,8-12H2,1H3,(H,21,24)/t13-,15+,16+,18+/m0/s1.
What are the key properties of (3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide?
(3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R,3aR)-1,2,3,3a,4,5-hexahydroacenaphthylen-1-yl]-3-[(2S)-2-hydroxypropyl]morpholine-4-carboxamide is sourced from PubChem (CID 100603812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).