N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine

C20H28N8 — CID 90042931

IUPACN,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine
SMILESCCN(CC)c1nc2c(c(-c3ccnn3C)c1-c1nn[nH]n1)CCCCCC2
InChIInChI=1S/C20H28N8/c1-4-28(5-2)20-18(19-23-25-26-24-19)17(16-12-13-21-27(16)3)14-10-8-6-7-9-11-15(14)22-20/h12-13H,4-11H2,1-3H3,(H,23,24,25,26)
InChIKeyYZRUJOYHUKPGDX-UHFFFAOYSA-N
MW380.50 g/mol
LogP3.17
Rot. Bonds5

About N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine

N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine (PubChem CID 90042931) has the molecular formula C20H28N8 and a molecular weight of 380.50 g/mol. Its IUPAC name is N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine.

Molecular Properties

Compound NameN,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine
PubChem CID90042931
Molecular FormulaC20H28N8
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC NameN,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine
SMILESCCN(CC)c1nc2c(c(-c3ccnn3C)c1-c1nn[nH]n1)CCCCCC2
InChIInChI=1S/C20H28N8/c1-4-28(5-2)20-18(19-23-25-26-24-19)17(16-12-13-21-27(16)3)14-10-8-6-7-9-11-15(14)22-20/h12-13H,4-11H2,1-3H3,(H,23,24,25,26)
InChIKeyYZRUJOYHUKPGDX-UHFFFAOYSA-N
XLogP3.17
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine?
The IUPAC name of N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine (CID 90042931) is N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine.
What is the SMILES notation for N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine?
The canonical SMILES for N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine is CCN(CC)c1nc2c(c(-c3ccnn3C)c1-c1nn[nH]n1)CCCCCC2.
What is the InChIKey of N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine?
The InChIKey is YZRUJOYHUKPGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N8/c1-4-28(5-2)20-18(19-23-25-26-24-19)17(16-12-13-21-27(16)3)14-10-8-6-7-9-11-15(14)22-20/h12-13H,4-11H2,1-3H3,(H,23,24,25,26).
What are the key properties of N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine?
N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine has a molecular weight of 380.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(2-methylpyrazol-3-yl)-3-(2H-tetrazol-5-yl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-amine is sourced from PubChem (CID 90042931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).