N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline

C20H28N4O2 — CID 134077586

IUPACN-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
SMILESCn1cc(CN2CCOCC3(CC(CNc4ccccc4)CO3)C2)cn1
InChIInChI=1S/C20H28N4O2/c1-23-12-18(11-22-23)13-24-7-8-25-16-20(15-24)9-17(14-26-20)10-21-19-5-3-2-4-6-19/h2-6,11-12,17,21H,7-10,13-16H2,1H3
InChIKeyZRELOPWHKGBFMB-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.14
Rot. Bonds5

About N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline

N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline (PubChem CID 134077586) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
PubChem CID134077586
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC NameN-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
SMILESCn1cc(CN2CCOCC3(CC(CNc4ccccc4)CO3)C2)cn1
InChIInChI=1S/C20H28N4O2/c1-23-12-18(11-22-23)13-24-7-8-25-16-20(15-24)9-17(14-26-20)10-21-19-5-3-2-4-6-19/h2-6,11-12,17,21H,7-10,13-16H2,1H3
InChIKeyZRELOPWHKGBFMB-UHFFFAOYSA-N
XLogP2.14
TPSA51.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 131655708
(3S,5S)-7-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 124521701
3-fluoro-N-[[7-(pyridin-4-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline
CID 131661264
(3R,5R)-7-[(1-methylpyrazol-4-yl)methyl]-3-phenyl-1-oxa-7-azaspiro[4.4]nonane
CID 124520492
3-fluoro-N-[[7-(pyridin-3-ylmethyl)-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline;bis(2,2,2-trifluoroacetic acid)
CID 155857030
N-[[(3R,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 124522071
N-[[(3S,5S)-7-[(1-methylimidazol-2-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]pyrimidin-2-amine
CID 98778543
(6S)-4-[(1-methylpyrazol-4-yl)methyl]-8-prop-2-enyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane
CID 97373050
2-[3-[(pyridin-2-ylamino)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-7-yl]ethanol
CID 131642807
N-(3-fluorophenyl)-7-[(1-methylpyrazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076704
N-[(5S,9S)-2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[4.5]decan-9-yl]benzamide
CID 124822025
7-[(1-methylpyrazol-4-yl)methyl]-N-pyridin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134076709

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline?
The IUPAC name of N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline (CID 134077586) is N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline.
What is the SMILES notation for N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline?
The canonical SMILES for N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline is Cn1cc(CN2CCOCC3(CC(CNc4ccccc4)CO3)C2)cn1.
What is the InChIKey of N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline?
The InChIKey is ZRELOPWHKGBFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-23-12-18(11-22-23)13-24-7-8-25-16-20(15-24)9-17(14-26-20)10-21-19-5-3-2-4-6-19/h2-6,11-12,17,21H,7-10,13-16H2,1H3.
What are the key properties of N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline?
N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline has a molecular weight of 356.47 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(1-methylpyrazol-4-yl)methyl]-1,10-dioxa-7-azaspiro[4.6]undecan-3-yl]methyl]aniline is sourced from PubChem (CID 134077586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).