(1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

C19H29NO3 — CID 72858921

IUPAC(1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESCOc1ccc(C(C)C)cc1CN1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C19H29NO3/c1-13(2)14-4-5-16(23-3)15(10-14)12-20-8-6-19(7-9-20)17(21)11-18(19)22/h4-5,10,13,17-18,21-22H,6-9,11-12H2,1-3H3/t17-,18+
InChIKeyIBAKPPOWKNCGKG-HDICACEKSA-N
MW319.44 g/mol
LogP2.53
Rot. Bonds4

About (1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol

(1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol (PubChem CID 72858921) has the molecular formula C19H29NO3 and a molecular weight of 319.44 g/mol. Its IUPAC name is (1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
PubChem CID72858921
Molecular FormulaC19H29NO3
Molecular Weight319.44 g/mol
Exact Mass319.21
IUPAC Name(1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
SMILESCOc1ccc(C(C)C)cc1CN1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C19H29NO3/c1-13(2)14-4-5-16(23-3)15(10-14)12-20-8-6-19(7-9-20)17(21)11-18(19)22/h4-5,10,13,17-18,21-22H,6-9,11-12H2,1-3H3/t17-,18+
InChIKeyIBAKPPOWKNCGKG-HDICACEKSA-N
XLogP2.53
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol with MolForge

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Related Compounds

(3S,4R)-4-(hydroxymethyl)-1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-3-ol
CID 56887437
1-[(2-methoxy-5-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 82159596
(2S)-1-[1-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperidin-4-yl]-2-methylbutan-1-one
CID 58368973
(2S)-1-[4-[(2-methoxy-5-propan-2-ylphenyl)methyl]piperazin-1-yl]-2-methylbutan-1-one
CID 44625195
2-(2-hydroxyethyl)-9-[(2-methoxy-5-propan-2-ylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70763802
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanamine
CID 60860556
(2R)-2-amino-2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]ethanol
CID 66515878
1-[4-methoxy-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]ethanol
CID 64597058
1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-methoxyphenyl]ethanol
CID 62229958
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(2-methoxy-5-propan-2-ylphenyl)ethanone
CID 110800529
1-[4-[2-(2-methoxy-5-propan-2-ylphenyl)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110800955
1-[(2-methoxy-5-methylphenyl)methyl]piperidin-4-ol
CID 47010589

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The IUPAC name of (1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol (CID 72858921) is (1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol.
What is the SMILES notation for (1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The canonical SMILES for (1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol is COc1ccc(C(C)C)cc1CN1CCC2(CC1)[C@H](O)C[C@@H]2O.
What is the InChIKey of (1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
The InChIKey is IBAKPPOWKNCGKG-HDICACEKSA-N. The full InChI is InChI=1S/C19H29NO3/c1-13(2)14-4-5-16(23-3)15(10-14)12-20-8-6-19(7-9-20)17(21)11-18(19)22/h4-5,10,13,17-18,21-22H,6-9,11-12H2,1-3H3/t17-,18+.
What are the key properties of (1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol?
(1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol has a molecular weight of 319.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-7-[(2-methoxy-5-propan-2-ylphenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol is sourced from PubChem (CID 72858921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).