(1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

C18H32N4 — CID 72867735

IUPAC(1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(C(C)(C)C)n[nH]1)C2
InChIInChI=1S/C18H32N4/c1-5-8-22-11-14-6-7-16(22)13-21(10-14)12-15-9-17(20-19-15)18(2,3)4/h9,14,16H,5-8,10-13H2,1-4H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyJXADCQHDYHNQQL-GOEBONIOSA-N
MW304.48 g/mol
LogP3.01
Rot. Bonds4

About (1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72867735) has the molecular formula C18H32N4 and a molecular weight of 304.48 g/mol. Its IUPAC name is (1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72867735
Molecular FormulaC18H32N4
Molecular Weight304.48 g/mol
Exact Mass304.26
IUPAC Name(1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(C(C)(C)C)n[nH]1)C2
InChIInChI=1S/C18H32N4/c1-5-8-22-11-14-6-7-16(22)13-21(10-14)12-15-9-17(20-19-15)18(2,3)4/h9,14,16H,5-8,10-13H2,1-4H3,(H,19,20)/t14-,16+/m0/s1
InChIKeyJXADCQHDYHNQQL-GOEBONIOSA-N
XLogP3.01
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,5R)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 72852497
(1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133119763
(9aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 56704167
(1R,5S)-3-[(1,5-dimethylpyrazol-4-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
CID 133128366
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-amine
CID 102550641
2-propyl-2-azabicyclo[2.2.2]octane
CID 15173898
1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-(2-methoxyethoxy)piperidine
CID 77084666
3-[1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 56759649
(3S,8aS)-2-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137341385
(1R,5S)-3-benzyl-6-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 74240576
2-[4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl]-N-ethylacetamide
CID 56897958
1-[5-[(3R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine
CID 95868729

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane (CID 72867735) is (1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane is CCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(C(C)(C)C)n[nH]1)C2.
What is the InChIKey of (1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is JXADCQHDYHNQQL-GOEBONIOSA-N. The full InChI is InChI=1S/C18H32N4/c1-5-8-22-11-14-6-7-16(22)13-21(10-14)12-15-9-17(20-19-15)18(2,3)4/h9,14,16H,5-8,10-13H2,1-4H3,(H,19,20)/t14-,16+/m0/s1.
What are the key properties of (1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 304.48 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72867735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).