[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone

C21H26N6O2 — CID 131659460

IUPAC[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone
SMILESCn1ccnc1NC1COC2(CCN(C(=O)c3nn(C)c4ccccc34)CC2)C1
InChIInChI=1S/C21H26N6O2/c1-25-12-9-22-20(25)23-15-13-21(29-14-15)7-10-27(11-8-21)19(28)18-16-5-3-4-6-17(16)26(2)24-18/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H,22,23)
InChIKeyJKTUNEDWXRAWBK-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.18
Rot. Bonds3

About [3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone

[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone (PubChem CID 131659460) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is [3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone
PubChem CID131659460
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone
SMILESCn1ccnc1NC1COC2(CCN(C(=O)c3nn(C)c4ccccc34)CC2)C1
InChIInChI=1S/C21H26N6O2/c1-25-12-9-22-20(25)23-15-13-21(29-14-15)7-10-27(11-8-21)19(28)18-16-5-3-4-6-17(16)26(2)24-18/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H,22,23)
InChIKeyJKTUNEDWXRAWBK-UHFFFAOYSA-N
XLogP2.18
TPSA77.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1H-indol-2-yl-[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 134075648
(1-methylindazol-3-yl)-(3-methyl-1-oxa-7-azaspiro[4.4]nonan-7-yl)methanone
CID 131651071
(1-methylindazol-3-yl)-pyrrolidin-1-ylmethanone
CID 110848618
(3-methoxy-1-oxa-9-azaspiro[4.5]decan-9-yl)-(1-methylindazol-3-yl)methanone
CID 134071274
(1-methylindazol-3-yl)-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)methanone
CID 135093117
N-(1-methylimidazol-2-yl)-7-propylsulfonyl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 134071138
(4-bromopiperidin-1-yl)-(1-methylindazol-3-yl)methanone
CID 103122439
[3-(methylamino)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 103121000
(3S)-8-[(1-methylimidazol-2-yl)methyl]-N-pyridin-2-yl-1-oxa-8-azaspiro[4.5]decan-3-amine
CID 97488035
(1-methylindazol-3-yl)-[(3R,5R)-3-phenylmethoxy-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone
CID 97488853
(3S,5R)-N-cyclopropyl-3-(pyridin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97486079
N-cyclopropyl-3-(pyridin-2-ylamino)-1-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 131639657

Frequently Asked Questions

What is the IUPAC name of [3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone?
The IUPAC name of [3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone (CID 131659460) is [3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone.
What is the SMILES notation for [3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone?
The canonical SMILES for [3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone is Cn1ccnc1NC1COC2(CCN(C(=O)c3nn(C)c4ccccc34)CC2)C1.
What is the InChIKey of [3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone?
The InChIKey is JKTUNEDWXRAWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-25-12-9-22-20(25)23-15-13-21(29-14-15)7-10-27(11-8-21)19(28)18-16-5-3-4-6-17(16)26(2)24-18/h3-6,9,12,15H,7-8,10-11,13-14H2,1-2H3,(H,22,23).
What are the key properties of [3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone?
[3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone has a molecular weight of 394.48 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-methylimidazol-2-yl)amino]-1-oxa-8-azaspiro[4.5]decan-8-yl]-(1-methylindazol-3-yl)methanone is sourced from PubChem (CID 131659460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).