1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

C21H31N3 — CID 131939280

IUPAC1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESCC1(C)[C@H]2CC=C(CN3CCCN(Cc4cccnc4)CC3)[C@@H]1C2
InChIInChI=1S/C21H31N3/c1-21(2)19-7-6-18(20(21)13-19)16-24-10-4-9-23(11-12-24)15-17-5-3-8-22-14-17/h3,5-6,8,14,19-20H,4,7,9-13,15-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyMFELHUOOYXSNIQ-PMACEKPBSA-N
MW325.50 g/mol
LogP3.58
Rot. Bonds4

About 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane (PubChem CID 131939280) has the molecular formula C21H31N3 and a molecular weight of 325.50 g/mol. Its IUPAC name is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
PubChem CID131939280
Molecular FormulaC21H31N3
Molecular Weight325.50 g/mol
Exact Mass325.25
IUPAC Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
SMILESCC1(C)[C@H]2CC=C(CN3CCCN(Cc4cccnc4)CC3)[C@@H]1C2
InChIInChI=1S/C21H31N3/c1-21(2)19-7-6-18(20(21)13-19)16-24-10-4-9-23(11-12-24)15-17-5-3-8-22-14-17/h3,5-6,8,14,19-20H,4,7,9-13,15-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyMFELHUOOYXSNIQ-PMACEKPBSA-N
XLogP3.58
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-pyridin-3-ylpiperidin-4-ol
CID 77096460
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
8-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1-(2-methylpropyl)-3-(3-pyridin-3-ylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26215055
1-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(2,3-dimethylphenyl)piperazine
CID 7441268
1-[(2R)-2-phenylpropyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
CID 95718209
1-[(1R,3S)-3-methylcyclohexyl]-4-(pyridin-3-ylmethyl)piperazine
CID 828666
1,4-dimethylpiperazine;1,3-dimethylpyrrolidine;1-methyl-4-(pyridin-3-ylmethyl)piperazine
CID 167693775
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
N-[[(2R)-1-ethylpiperidin-2-yl]methyl]-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 96516582
2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 63104400
(5S)-3,5-dimethyl-5-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]imidazolidine-2,4-dione
CID 96513816
1-(naphthalen-1-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine
CID 770178

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane (CID 131939280) is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane.
What is the SMILES notation for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The canonical SMILES for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane is CC1(C)[C@H]2CC=C(CN3CCCN(Cc4cccnc4)CC3)[C@@H]1C2.
What is the InChIKey of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
The InChIKey is MFELHUOOYXSNIQ-PMACEKPBSA-N. The full InChI is InChI=1S/C21H31N3/c1-21(2)19-7-6-18(20(21)13-19)16-24-10-4-9-23(11-12-24)15-17-5-3-8-22-14-17/h3,5-6,8,14,19-20H,4,7,9-13,15-16H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane?
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane has a molecular weight of 325.50 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane is sourced from PubChem (CID 131939280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).