N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide

C22H29N3O4 — CID 124895157

IUPACN-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide
SMILESCOc1nc2ccccc2cc1CN1CCOC[C@]2(CC[C@@H](CNC(C)=O)O2)C1
InChIInChI=1S/C22H29N3O4/c1-16(26)23-12-19-7-8-22(29-19)14-25(9-10-28-15-22)13-18-11-17-5-3-4-6-20(17)24-21(18)27-2/h3-6,11,19H,7-10,12-15H2,1-2H3,(H,23,26)/t19-,22-/m0/s1
InChIKeyBTMLJWWVCAJIBU-UGKGYDQZSA-N
MW399.49 g/mol
LogP2.13
Rot. Bonds5

About N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide

N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide (PubChem CID 124895157) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide
PubChem CID124895157
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide
SMILESCOc1nc2ccccc2cc1CN1CCOC[C@]2(CC[C@@H](CNC(C)=O)O2)C1
InChIInChI=1S/C22H29N3O4/c1-16(26)23-12-19-7-8-22(29-19)14-25(9-10-28-15-22)13-18-11-17-5-3-4-6-20(17)24-21(18)27-2/h3-6,11,19H,7-10,12-15H2,1-2H3,(H,23,26)/t19-,22-/m0/s1
InChIKeyBTMLJWWVCAJIBU-UGKGYDQZSA-N
XLogP2.13
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2S,5S)-7-[(2-chlorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyridine-3-carboxamide
CID 124780271
N-[[(2S,5S)-7-[(3-phenylpyrazolidin-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide
CID 133137327
4-methyl-N-[[7-[(4-methylphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]benzamide
CID 131669555
N-[[(2S,5S)-7-(2-methoxyethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]pyrazine-2-carboxamide
CID 124798184
(2R,5R)-7-[(6-methoxy-2-pyridinyl)methyl]-2-(morpholin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane
CID 124798453
N-[[(2S)-8-[(3-phenoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]acetamide
CID 42341477
N-[[7-(1H-indol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155832241
N-[[(2S,5R)-7-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]-1,2-oxazole-5-carboxamide
CID 133135819
N,N-dimethyl-1-[7-(pyridin-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methanamine
CID 131644529
7-[(4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155829298
N-[[8-[(2-methoxyphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]but-3-enamide
CID 45209586
methyl 5-[(2-methoxyquinolin-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50953445

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide (CID 124895157) is N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide is COc1nc2ccccc2cc1CN1CCOC[C@]2(CC[C@@H](CNC(C)=O)O2)C1.
What is the InChIKey of N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide?
The InChIKey is BTMLJWWVCAJIBU-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-16(26)23-12-19-7-8-22(29-19)14-25(9-10-28-15-22)13-18-11-17-5-3-4-6-20(17)24-21(18)27-2/h3-6,11,19H,7-10,12-15H2,1-2H3,(H,23,26)/t19-,22-/m0/s1.
What are the key properties of N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide?
N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide has a molecular weight of 399.49 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,5S)-7-[(2-methoxyquinolin-3-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-2-yl]methyl]acetamide is sourced from PubChem (CID 124895157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).