(1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol

C23H28ClN3O2 — CID 157015948

IUPAC(1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESO[C@@H]1CN(Cc2ccncc2Cl)C[C@@]12[C@H](CN1CCOCC1)[C@H]2c1ccccc1
InChIInChI=1S/C23H28ClN3O2/c24-20-12-25-7-6-18(20)13-27-15-21(28)23(16-27)19(14-26-8-10-29-11-9-26)22(23)17-4-2-1-3-5-17/h1-7,12,19,21-22,28H,8-11,13-16H2/t19-,21-,22-,23-/m1/s1
InChIKeyJRFUVNREOCSIBN-JMJGKCIBSA-N
MW413.95 g/mol
LogP2.64
Rot. Bonds5

About (1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol

(1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol (PubChem CID 157015948) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
PubChem CID157015948
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name(1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESO[C@@H]1CN(Cc2ccncc2Cl)C[C@@]12[C@H](CN1CCOCC1)[C@H]2c1ccccc1
InChIInChI=1S/C23H28ClN3O2/c24-20-12-25-7-6-18(20)13-27-15-21(28)23(16-27)19(14-26-8-10-29-11-9-26)22(23)17-4-2-1-3-5-17/h1-7,12,19,21-22,28H,8-11,13-16H2/t19-,21-,22-,23-/m1/s1
InChIKeyJRFUVNREOCSIBN-JMJGKCIBSA-N
XLogP2.64
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,3R,4S)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 157018690
4-[2-[(1R,2S,3R,4R)-4-hydroxy-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-2-oxoethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 162629983
2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid
CID 155507554
(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155496984
(1R,2S,3R,4R)-6-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155502064
(3S)-1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-ol
CID 79031489
4-[[(1R,2S,3R,4S)-4-hydroxy-6-(3-methyl-4-pyridinyl)-2-phenyl-6-azaspiro[2.4]heptan-1-yl]methyl]piperazin-2-one
CID 163319396
4-[(4-chloro-3-pyridinyl)methyl]morpholine
CID 66998174
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(2-methoxy-3-pyridinyl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155915757
(1R,2S,3R,4S)-1-(hydroxymethyl)-2-phenyl-6-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-6-azaspiro[2.4]heptan-4-ol
CID 155509933
3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one
CID 155502223
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone
CID 155493428

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The IUPAC name of (1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol (CID 157015948) is (1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol.
What is the SMILES notation for (1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The canonical SMILES for (1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol is O[C@@H]1CN(Cc2ccncc2Cl)C[C@@]12[C@H](CN1CCOCC1)[C@H]2c1ccccc1.
What is the InChIKey of (1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The InChIKey is JRFUVNREOCSIBN-JMJGKCIBSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c24-20-12-25-7-6-18(20)13-27-15-21(28)23(16-27)19(14-26-8-10-29-11-9-26)22(23)17-4-2-1-3-5-17/h1-7,12,19,21-22,28H,8-11,13-16H2/t19-,21-,22-,23-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
(1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol has a molecular weight of 413.95 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol is sourced from PubChem (CID 157015948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).