(1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane

C20H30N6O — CID 137345690

IUPAC(1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESC=CCn1ncc(CN2C[C@@H]3COC[C@H](C2)N(Cc2nc[nH]c2C)C3)c1C
InChIInChI=1S/C20H30N6O/c1-4-5-26-16(3)18(6-23-26)9-24-7-17-8-25(19(10-24)13-27-12-17)11-20-15(2)21-14-22-20/h4,6,14,17,19H,1,5,7-13H2,2-3H3,(H,21,22)/t17-,19-/m0/s1
InChIKeyZBORQNKMGVMMGY-HKUYNNGSSA-N
MW370.50 g/mol
LogP1.74
Rot. Bonds6

About (1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane

(1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane (PubChem CID 137345690) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is (1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane.

Molecular Properties

Compound Name(1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
PubChem CID137345690
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name(1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
SMILESC=CCn1ncc(CN2C[C@@H]3COC[C@H](C2)N(Cc2nc[nH]c2C)C3)c1C
InChIInChI=1S/C20H30N6O/c1-4-5-26-16(3)18(6-23-26)9-24-7-17-8-25(19(10-24)13-27-12-17)11-20-15(2)21-14-22-20/h4,6,14,17,19H,1,5,7-13H2,2-3H3,(H,21,22)/t17-,19-/m0/s1
InChIKeyZBORQNKMGVMMGY-HKUYNNGSSA-N
XLogP1.74
TPSA62.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The IUPAC name of (1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane (CID 137345690) is (1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane.
What is the SMILES notation for (1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The canonical SMILES for (1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane is C=CCn1ncc(CN2C[C@@H]3COC[C@H](C2)N(Cc2nc[nH]c2C)C3)c1C.
What is the InChIKey of (1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
The InChIKey is ZBORQNKMGVMMGY-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H30N6O/c1-4-5-26-16(3)18(6-23-26)9-24-7-17-8-25(19(10-24)13-27-12-17)11-20-15(2)21-14-22-20/h4,6,14,17,19H,1,5,7-13H2,2-3H3,(H,21,22)/t17-,19-/m0/s1.
What are the key properties of (1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane?
(1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane has a molecular weight of 370.50 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-9-[(5-methyl-1H-imidazol-4-yl)methyl]-7-[(5-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane is sourced from PubChem (CID 137345690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).