(1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C19H32N4 — CID 70740790

IUPAC(1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(CC=C(C)C)C2
InChIInChI=1S/C19H32N4/c1-4-9-22-11-8-20-19(22)15-21-12-17-5-6-18(14-21)23(13-17)10-7-16(2)3/h7-8,11,17-18H,4-6,9-10,12-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyJPTCFAPNURMXAA-ZWKOTPCHSA-N
MW316.49 g/mol
LogP3.16
Rot. Bonds6

About (1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 70740790) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID70740790
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name(1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(CC=C(C)C)C2
InChIInChI=1S/C19H32N4/c1-4-9-22-11-8-20-19(22)15-21-12-17-5-6-18(14-21)23(13-17)10-7-16(2)3/h7-8,11,17-18H,4-6,9-10,12-15H2,1-3H3/t17-,18+/m0/s1
InChIKeyJPTCFAPNURMXAA-ZWKOTPCHSA-N
XLogP3.16
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R*,5R*)-N,N-dimethyl-6-[(1-propyl-1H-imidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133132834
(1R,5S)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 164633071
(9S)-8-(2-methylpropyl)-9-[1-(2-methylpropyl)piperidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 164636420
1-(3-methyl-2-buten-1-yl)-3-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
CID 56918851
8-(2-Methylpropyl)-9-[1-(2-methylpropyl)piperidin-4-yl]-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine
CID 124052502
3-Methyl-1-[(1-prop-2-enylimidazol-2-yl)methyl]piperidine
CID 66941207
1-[1-(3-imidazol-1-ylpropyl)-2H-pyridin-6-yl]-4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepane
CID 150478864
1-[[1-[(1-Methylimidazol-2-yl)methyl]piperidin-3-yl]methyl]azepane
CID 53597057
9-methyl-3-[(1-propyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.6]dodecane
CID 56755164
(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70722202
(1R,5R)-N,N-dimethyl-6-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70727344
(1S*,5R*)-6-(cyclopropylmethyl)-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
CID 70731570

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 70740790) is (1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is CCCn1ccnc1CN1C[C@@H]2CC[C@H](C1)N(CC=C(C)C)C2.
What is the InChIKey of (1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is JPTCFAPNURMXAA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H32N4/c1-4-9-22-11-8-20-19(22)15-21-12-17-5-6-18(14-21)23(13-17)10-7-16(2)3/h7-8,11,17-18H,4-6,9-10,12-15H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of (1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 316.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-(3-methylbut-2-enyl)-3-[(1-propylimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 70740790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).