(3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine

C17H26N4O — CID 97371893

IUPAC(3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCN(c1ncccn1)[C@@H]1CO[C@]2(CCCN(CC3CC3)C2)C1
InChIInChI=1S/C17H26N4O/c1-20(16-18-7-3-8-19-16)15-10-17(22-12-15)6-2-9-21(13-17)11-14-4-5-14/h3,7-8,14-15H,2,4-6,9-13H2,1H3/t15-,17+/m0/s1
InChIKeyYIJKNUCLAVQBFF-DOTOQJQBSA-N
MW302.42 g/mol
LogP1.95
Rot. Bonds4

About (3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine

(3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (PubChem CID 97371893) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is (3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Name(3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
PubChem CID97371893
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name(3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine
SMILESCN(c1ncccn1)[C@@H]1CO[C@]2(CCCN(CC3CC3)C2)C1
InChIInChI=1S/C17H26N4O/c1-20(16-18-7-3-8-19-16)15-10-17(22-12-15)6-2-9-21(13-17)11-14-4-5-14/h3,7-8,14-15H,2,4-6,9-13H2,1H3/t15-,17+/m0/s1
InChIKeyYIJKNUCLAVQBFF-DOTOQJQBSA-N
XLogP1.95
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The IUPAC name of (3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine (CID 97371893) is (3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for (3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The canonical SMILES for (3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is CN(c1ncccn1)[C@@H]1CO[C@]2(CCCN(CC3CC3)C2)C1.
What is the InChIKey of (3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
The InChIKey is YIJKNUCLAVQBFF-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H26N4O/c1-20(16-18-7-3-8-19-16)15-10-17(22-12-15)6-2-9-21(13-17)11-14-4-5-14/h3,7-8,14-15H,2,4-6,9-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of (3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine?
(3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine has a molecular weight of 302.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-9-(cyclopropylmethyl)-N-methyl-N-pyrimidin-2-yl-1-oxa-9-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 97371893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).