(3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

C25H29N3O3 — CID 176503447

IUPAC(3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESCc1ncc(-c2cc(OCC(O)CN3C[C@H]4CC(O)C[C@H]4C3)cc3ccccc23)cn1
InChIInChI=1S/C25H29N3O3/c1-16-26-10-20(11-27-16)25-9-23(8-17-4-2-3-5-24(17)25)31-15-22(30)14-28-12-18-6-21(29)7-19(18)13-28/h2-5,8-11,18-19,21-22,29-30H,6-7,12-15H2,1H3/t18-,19+,21?,22?
InChIKeyMBBLSCIMLIYXHK-IVCWUUCSSA-N
MW419.53 g/mol
LogP3.05
Rot. Bonds6

About (3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol

(3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (PubChem CID 176503447) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
PubChem CID176503447
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name(3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
SMILESCc1ncc(-c2cc(OCC(O)CN3C[C@H]4CC(O)C[C@H]4C3)cc3ccccc23)cn1
InChIInChI=1S/C25H29N3O3/c1-16-26-10-20(11-27-16)25-9-23(8-17-4-2-3-5-24(17)25)31-15-22(30)14-28-12-18-6-21(29)7-19(18)13-28/h2-5,8-11,18-19,21-22,29-30H,6-7,12-15H2,1H3/t18-,19+,21?,22?
InChIKeyMBBLSCIMLIYXHK-IVCWUUCSSA-N
XLogP3.05
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol with MolForge

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Related Compounds

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CID 176503769
1-(3,5-dimethylpiperidin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 4914511
1-[4-(2-hydroxy-3-phenanthren-3-yloxypropyl)piperazin-1-yl]-3-phenanthren-3-yloxypropan-2-ol
CID 4027669
(2S)-1-(3,5-dimethylphenoxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 93325171
1-[3-(3-aminophenoxy)-2-hydroxypropyl]pyrrolidine-3,4-diol
CID 106667883
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 110020401
1-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 6482524
(2S)-1-[4-[(2R)-2-hydroxy-3-naphthalen-2-yloxypropyl]-1,4-diazepan-1-yl]-3-naphthalen-2-yloxypropan-2-ol
CID 1179349
1-(4-ethylpiperazin-1-yl)-3-naphthalen-2-yloxypropan-2-ol dichloride
CID 21237713
(2R)-1-(4-bromophenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42559881
1-naphthalen-2-yloxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21237702

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The IUPAC name of (3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol (CID 176503447) is (3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol.
What is the SMILES notation for (3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The canonical SMILES for (3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is Cc1ncc(-c2cc(OCC(O)CN3C[C@H]4CC(O)C[C@H]4C3)cc3ccccc23)cn1.
What is the InChIKey of (3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
The InChIKey is MBBLSCIMLIYXHK-IVCWUUCSSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16-26-10-20(11-27-16)25-9-23(8-17-4-2-3-5-24(17)25)31-15-22(30)14-28-12-18-6-21(29)7-19(18)13-28/h2-5,8-11,18-19,21-22,29-30H,6-7,12-15H2,1H3/t18-,19+,21?,22?.
What are the key properties of (3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol?
(3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol has a molecular weight of 419.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-hydroxy-3-[4-(2-methylpyrimidin-5-yl)naphthalen-2-yl]oxypropyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol is sourced from PubChem (CID 176503447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).