N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide

C22H30N4O3 — CID 172668754

IUPACN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
SMILESCc1ccn(CC2CCCO2)c(=O)c1C(=O)N(C)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C22H30N4O3/c1-15-10-11-26(13-16-7-6-12-29-16)22(28)20(15)21(27)25(2)14-19-17-8-4-3-5-9-18(17)23-24-19/h10-11,16H,3-9,12-14H2,1-2H3,(H,23,24)
InChIKeyDBYOMKFGYHDGDH-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.60
Rot. Bonds5

About N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide

N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 172668754) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
PubChem CID172668754
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide
SMILESCc1ccn(CC2CCCO2)c(=O)c1C(=O)N(C)Cc1n[nH]c2c1CCCCC2
InChIInChI=1S/C22H30N4O3/c1-15-10-11-26(13-16-7-6-12-29-16)22(28)20(15)21(27)25(2)14-19-17-8-4-3-5-9-18(17)23-24-19/h10-11,16H,3-9,12-14H2,1-2H3,(H,23,24)
InChIKeyDBYOMKFGYHDGDH-UHFFFAOYSA-N
XLogP2.60
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide (CID 172668754) is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide is Cc1ccn(CC2CCCO2)c(=O)c1C(=O)N(C)Cc1n[nH]c2c1CCCCC2.
What is the InChIKey of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is DBYOMKFGYHDGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15-10-11-26(13-16-7-6-12-29-16)22(28)20(15)21(27)25(2)14-19-17-8-4-3-5-9-18(17)23-24-19/h10-11,16H,3-9,12-14H2,1-2H3,(H,23,24).
What are the key properties of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide?
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-N,4-dimethyl-2-oxo-1-(oxolan-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 172668754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).