N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine

C21H34N2O3 — CID 97375228

IUPACN-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine
SMILESCOc1ccc(CN2CCOC[C@]3(C[C@@H](CN(C)C(C)C)CO3)C2)cc1
InChIInChI=1S/C21H34N2O3/c1-17(2)22(3)12-19-11-21(26-14-19)15-23(9-10-25-16-21)13-18-5-7-20(24-4)8-6-18/h5-8,17,19H,9-16H2,1-4H3/t19-,21-/m0/s1
InChIKeyMSZQKQYDMIWUSO-FPOVZHCZSA-N
MW362.51 g/mol
LogP2.64
Rot. Bonds6

About N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine

N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine (PubChem CID 97375228) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine
PubChem CID97375228
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC NameN-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine
SMILESCOc1ccc(CN2CCOC[C@]3(C[C@@H](CN(C)C(C)C)CO3)C2)cc1
InChIInChI=1S/C21H34N2O3/c1-17(2)22(3)12-19-11-21(26-14-19)15-23(9-10-25-16-21)13-18-5-7-20(24-4)8-6-18/h5-8,17,19H,9-16H2,1-4H3/t19-,21-/m0/s1
InChIKeyMSZQKQYDMIWUSO-FPOVZHCZSA-N
XLogP2.64
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine with MolForge

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Related Compounds

N-methyl-N-[[(3R,5S)-7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 124519988
N-[[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155841860
N-methyl-N-[[(3R,5R)-7-(1,3-thiazol-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine
CID 98814668
1-[(3S,5S)-7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine
CID 97375192
(3S,5S)-3-(imidazol-1-ylmethyl)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecane
CID 98814780
(6S)-4-[(4-methoxyphenyl)methyl]-8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97372995
7-[(4-methoxyphenyl)methyl]-3-(1,2,4-triazol-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155841234
N-methyl-N-[[7-(thiophen-2-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]propan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155828898
1-[7-[(4-fluorophenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155837220
(6S)-4-[(4-methoxyphenyl)methyl]-8-methylsulfonyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373139
furan-2-yl-[(3R,5R)-3-[[methyl(propan-2-yl)amino]methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]methanone
CID 98814692
N,N-dimethyl-1-[(3S,5S)-7-[(5-methylthiophen-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methanamine
CID 98814650

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine?
The IUPAC name of N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine (CID 97375228) is N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine.
What is the SMILES notation for N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine?
The canonical SMILES for N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine is COc1ccc(CN2CCOC[C@]3(C[C@@H](CN(C)C(C)C)CO3)C2)cc1.
What is the InChIKey of N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine?
The InChIKey is MSZQKQYDMIWUSO-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-17(2)22(3)12-19-11-21(26-14-19)15-23(9-10-25-16-21)13-18-5-7-20(24-4)8-6-18/h5-8,17,19H,9-16H2,1-4H3/t19-,21-/m0/s1.
What are the key properties of N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine?
N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine has a molecular weight of 362.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5S)-7-[(4-methoxyphenyl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]-N-methylpropan-2-amine is sourced from PubChem (CID 97375228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).