[4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone

C18H21N5O4 — CID 171318412

IUPAC[4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone
SMILESCn1cc(C(=O)N2CCOC3(CN(C(=O)c4ccncc4)CCO3)C2)cn1
InChIInChI=1S/C18H21N5O4/c1-21-11-15(10-20-21)17(25)23-7-9-27-18(13-23)12-22(6-8-26-18)16(24)14-2-4-19-5-3-14/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyKNIXNBQMFYMSHR-UHFFFAOYSA-N
MW371.40 g/mol
LogP0.16
Rot. Bonds2

About [4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone

[4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone (PubChem CID 171318412) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is [4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone
PubChem CID171318412
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name[4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone
SMILESCn1cc(C(=O)N2CCOC3(CN(C(=O)c4ccncc4)CCO3)C2)cn1
InChIInChI=1S/C18H21N5O4/c1-21-11-15(10-20-21)17(25)23-7-9-27-18(13-23)12-22(6-8-26-18)16(24)14-2-4-19-5-3-14/h2-5,10-11H,6-9,12-13H2,1H3
InChIKeyKNIXNBQMFYMSHR-UHFFFAOYSA-N
XLogP0.16
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,3,3-trifluoro-2,2-dimethyl-1-[10-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]propan-1-one
CID 171318401
(1-methylpyrazol-4-yl)-[4-(1,3-thiazole-2-carbonyl)-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]methanone
CID 172884495
(1-methylpyrazol-4-yl)-[10-(1,3-thiazol-5-ylmethyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-4-yl]methanone
CID 171318422
[8-[(1-methylpyrazol-4-yl)methyl]-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl]-pyridin-3-ylmethanone
CID 172884584
(8-methyl-1,12-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-3-ylmethanone
CID 172884571
1-[(6S)-4-(pyridine-4-carbonyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]ethanone
CID 97398463
formic acid;(9-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)-pyridin-4-ylmethanone
CID 154919240
(4-methylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 60667533
[4-(3-amino-4-pyridinyl)piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 43462403
3-[2-methyl-2-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]benzoic acid
CID 120552183
(8-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-4-yl)-pyridin-4-ylmethanone
CID 131640395
(1-methylpyrazol-4-yl)-[(3R,5S)-3-pyridin-3-yloxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 97419987

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone (CID 171318412) is [4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone is Cn1cc(C(=O)N2CCOC3(CN(C(=O)c4ccncc4)CCO3)C2)cn1.
What is the InChIKey of [4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone?
The InChIKey is KNIXNBQMFYMSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-21-11-15(10-20-21)17(25)23-7-9-27-18(13-23)12-22(6-8-26-18)16(24)14-2-4-19-5-3-14/h2-5,10-11H,6-9,12-13H2,1H3.
What are the key properties of [4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone?
[4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone has a molecular weight of 371.40 g/mol, XLogP of 0.16, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazole-4-carbonyl)-1,7-dioxa-4,10-diazaspiro[5.5]undecan-10-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 171318412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).