N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide

C20H31N7O2 — CID 131929308

IUPACN-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide
SMILESCc1ncc(CN2CCC3(CC2)CN(CC(=O)Nc2cn(C)nc2C)CCO3)[nH]1
InChIInChI=1S/C20H31N7O2/c1-15-18(12-25(3)24-15)23-19(28)13-27-8-9-29-20(14-27)4-6-26(7-5-20)11-17-10-21-16(2)22-17/h10,12H,4-9,11,13-14H2,1-3H3,(H,21,22)(H,23,28)
InChIKeyOPPKJOXSRHFTMQ-UHFFFAOYSA-N
MW401.52 g/mol
LogP1.07
Rot. Bonds5

About N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide

N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide (PubChem CID 131929308) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide
PubChem CID131929308
Molecular FormulaC20H31N7O2
Molecular Weight401.52 g/mol
Exact Mass401.25
IUPAC NameN-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide
SMILESCc1ncc(CN2CCC3(CC2)CN(CC(=O)Nc2cn(C)nc2C)CCO3)[nH]1
InChIInChI=1S/C20H31N7O2/c1-15-18(12-25(3)24-15)23-19(28)13-27-8-9-29-20(14-27)4-6-26(7-5-20)11-17-10-21-16(2)22-17/h10,12H,4-9,11,13-14H2,1-3H3,(H,21,22)(H,23,28)
InChIKeyOPPKJOXSRHFTMQ-UHFFFAOYSA-N
XLogP1.07
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide?
The IUPAC name of N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide (CID 131929308) is N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide.
What is the SMILES notation for N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide?
The canonical SMILES for N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide is Cc1ncc(CN2CCC3(CC2)CN(CC(=O)Nc2cn(C)nc2C)CCO3)[nH]1.
What is the InChIKey of N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide?
The InChIKey is OPPKJOXSRHFTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2/c1-15-18(12-25(3)24-15)23-19(28)13-27-8-9-29-20(14-27)4-6-26(7-5-20)11-17-10-21-16(2)22-17/h10,12H,4-9,11,13-14H2,1-3H3,(H,21,22)(H,23,28).
What are the key properties of N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide?
N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide has a molecular weight of 401.52 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazol-4-yl)-2-[9-[(2-methyl-1H-imidazol-5-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]acetamide is sourced from PubChem (CID 131929308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).