(1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one

C23H32N6O3 — CID 166107697

IUPAC(1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one
SMILESC[C@@H]1C[C@@]2(COCC(=O)N2)[C@H](COC2CCC(c3ccccc3)CC2)N1c1nnnn1C
InChIInChI=1S/C23H32N6O3/c1-16-12-23(15-31-14-21(30)24-23)20(29(16)22-25-26-27-28(22)2)13-32-19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-7,16,18-20H,8-15H2,1-2H3,(H,24,30)/t16-,18?,19?,20+,23-/m1/s1
InChIKeyFLGQKZKZDUGWBC-QVRVZWTMSA-N
MW440.55 g/mol
LogP1.81
Rot. Bonds5

About (1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one

(1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one (PubChem CID 166107697) has the molecular formula C23H32N6O3 and a molecular weight of 440.55 g/mol. Its IUPAC name is (1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one
PubChem CID166107697
Molecular FormulaC23H32N6O3
Molecular Weight440.55 g/mol
Exact Mass440.25
IUPAC Name(1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one
SMILESC[C@@H]1C[C@@]2(COCC(=O)N2)[C@H](COC2CCC(c3ccccc3)CC2)N1c1nnnn1C
InChIInChI=1S/C23H32N6O3/c1-16-12-23(15-31-14-21(30)24-23)20(29(16)22-25-26-27-28(22)2)13-32-19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-7,16,18-20H,8-15H2,1-2H3,(H,24,30)/t16-,18?,19?,20+,23-/m1/s1
InChIKeyFLGQKZKZDUGWBC-QVRVZWTMSA-N
XLogP1.81
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The IUPAC name of (1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one (CID 166107697) is (1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one.
What is the SMILES notation for (1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The canonical SMILES for (1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one is C[C@@H]1C[C@@]2(COCC(=O)N2)[C@H](COC2CCC(c3ccccc3)CC2)N1c1nnnn1C.
What is the InChIKey of (1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
The InChIKey is FLGQKZKZDUGWBC-QVRVZWTMSA-N. The full InChI is InChI=1S/C23H32N6O3/c1-16-12-23(15-31-14-21(30)24-23)20(29(16)22-25-26-27-28(22)2)13-32-19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-7,16,18-20H,8-15H2,1-2H3,(H,24,30)/t16-,18?,19?,20+,23-/m1/s1.
What are the key properties of (1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one?
(1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one has a molecular weight of 440.55 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S)-3-methyl-2-(1-methyltetrazol-5-yl)-1-[(4-phenylcyclohexyl)oxymethyl]-9-oxa-2,6-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 166107697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).