(3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine

C20H26N4O2 — CID 98778149

IUPAC(3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCOc1ccc(N[C@H]2CO[C@]3(CCCN(c4ncc(C)cn4)C3)C2)cc1
InChIInChI=1S/C20H26N4O2/c1-15-11-21-19(22-12-15)24-9-3-8-20(14-24)10-17(13-26-20)23-16-4-6-18(25-2)7-5-16/h4-7,11-12,17,23H,3,8-10,13-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyMELNBPWHKMAFMO-YLJYHZDGSA-N
MW354.45 g/mol
LogP3.03
Rot. Bonds4

About (3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine

(3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 98778149) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID98778149
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCOc1ccc(N[C@H]2CO[C@]3(CCCN(c4ncc(C)cn4)C3)C2)cc1
InChIInChI=1S/C20H26N4O2/c1-15-11-21-19(22-12-15)24-9-3-8-20(14-24)10-17(13-26-20)23-16-4-6-18(25-2)7-5-16/h4-7,11-12,17,23H,3,8-10,13-14H2,1-2H3/t17-,20-/m1/s1
InChIKeyMELNBPWHKMAFMO-YLJYHZDGSA-N
XLogP3.03
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-[[9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-yl]amino]pyridine-2-carbonitrile
CID 134075017
N-(4-methoxyphenyl)-7-(1,3-thiazol-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651487
N-(3-fluoro-2-pyridinyl)-7-(5-methylpyrimidin-2-yl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131651435
(3R,5S)-7-(5-methylpyrimidin-2-yl)-N-pyrazin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98778012
N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 131659823
(3S,5S)-N-(5-fluoropyrimidin-2-yl)-9-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
CID 97371832
(3R,5S)-7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97371010
7-[(4-fluorophenyl)methyl]-N-(4-methoxyphenyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 131642908
(3S,5R)-7-(5-ethylpyrimidin-2-yl)-N-(3-fluoro-2-pyridinyl)-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521736
(3R,5R)-N-(5-fluoropyrimidin-2-yl)-7-[(4-methoxyphenyl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 98813290
(6R)-4-(5-methylpyrimidin-2-yl)-8-pyrimidin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97396480
2-methyl-N-[(3S)-8-(5-methylpyrimidin-2-yl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide
CID 97490595

Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 98778149) is (3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine is COc1ccc(N[C@H]2CO[C@]3(CCCN(c4ncc(C)cn4)C3)C2)cc1.
What is the InChIKey of (3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is MELNBPWHKMAFMO-YLJYHZDGSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-15-11-21-19(22-12-15)24-9-3-8-20(14-24)10-17(13-26-20)23-16-4-6-18(25-2)7-5-16/h4-7,11-12,17,23H,3,8-10,13-14H2,1-2H3/t17-,20-/m1/s1.
What are the key properties of (3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 354.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-(4-methoxyphenyl)-9-(5-methylpyrimidin-2-yl)-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 98778149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).