(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

C20H31N3O2 — CID 98778571

IUPAC(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCc1cccc(CN2CCOC[C@]3(C[C@@H](CN4CCCC4)CO3)C2)n1
InChIInChI=1S/C20H31N3O2/c1-17-5-4-6-19(21-17)13-23-9-10-24-16-20(15-23)11-18(14-25-20)12-22-7-2-3-8-22/h4-6,18H,2-3,7-16H2,1H3/t18-,20-/m0/s1
InChIKeySUELMVMUFZWUCW-ICSRJNTNSA-N
MW345.49 g/mol
LogP2.09
Rot. Bonds4

About (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane

(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (PubChem CID 98778571) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.

Molecular Properties

Compound Name(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
PubChem CID98778571
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
SMILESCc1cccc(CN2CCOC[C@]3(C[C@@H](CN4CCCC4)CO3)C2)n1
InChIInChI=1S/C20H31N3O2/c1-17-5-4-6-19(21-17)13-23-9-10-24-16-20(15-23)11-18(14-25-20)12-22-7-2-3-8-22/h4-6,18H,2-3,7-16H2,1H3/t18-,20-/m0/s1
InChIKeySUELMVMUFZWUCW-ICSRJNTNSA-N
XLogP2.09
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,5R)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98778570
(3R,5R)-7-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520018
(3S,5S)-7-[(5-methylfuran-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814720
N-[[9-[(6-methyl-2-pyridinyl)methyl]-1-oxa-9-azaspiro[4.5]decan-3-yl]methyl]pyridin-4-amine
CID 134072630
9-(pyridin-2-ylmethyl)-3-(pyrrolidin-1-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 134072573
N,N-dimethyl-1-[(3R,5R)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
CID 97375201
(3S,5R)-3-(imidazol-1-ylmethyl)-7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814782
3-(pyrrolidin-1-ylmethyl)-7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155839283
3-(cyclopropylmethoxy)-7-[(6-methyl-2-pyridinyl)methyl]-1-oxa-7-azaspiro[4.4]nonane
CID 134076676
1-[(6S)-2-[(6-methyl-2-pyridinyl)methyl]-8-oxa-2,11-diazaspiro[5.6]dodecan-11-yl]ethanone
CID 97494997
(3R,5S)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520023
(3R,5R)-7-ethylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124520024

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The IUPAC name of (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane (CID 98778571) is (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane.
What is the SMILES notation for (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The canonical SMILES for (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is Cc1cccc(CN2CCOC[C@]3(C[C@@H](CN4CCCC4)CO3)C2)n1.
What is the InChIKey of (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
The InChIKey is SUELMVMUFZWUCW-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-17-5-4-6-19(21-17)13-23-9-10-24-16-20(15-23)11-18(14-25-20)12-22-7-2-3-8-22/h4-6,18H,2-3,7-16H2,1H3/t18-,20-/m0/s1.
What are the key properties of (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane?
(3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane has a molecular weight of 345.49 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane is sourced from PubChem (CID 98778571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).