(1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine

C20H32N4O — CID 167992870

IUPAC(1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine
SMILESCC1=CC(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H32N4O/c1-13-8-17(16-9-15(13)20(16,2)3)21-11-18-19(23(4)6-7-25-18)14-10-22-24(5)12-14/h8,10,12,15-19,21H,6-7,9,11H2,1-5H3/t15-,16+,17?,18-,19-/m0/s1
InChIKeyKBNMYKXYMINZGE-VUXNLXKLSA-N
MW344.50 g/mol
LogP2.37
Rot. Bonds4

About (1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine

(1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine (PubChem CID 167992870) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is (1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine.

Molecular Properties

Compound Name(1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine
PubChem CID167992870
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name(1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine
SMILESCC1=CC(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C20H32N4O/c1-13-8-17(16-9-15(13)20(16,2)3)21-11-18-19(23(4)6-7-25-18)14-10-22-24(5)12-14/h8,10,12,15-19,21H,6-7,9,11H2,1-5H3/t15-,16+,17?,18-,19-/m0/s1
InChIKeyKBNMYKXYMINZGE-VUXNLXKLSA-N
XLogP2.37
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine?
The IUPAC name of (1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine (CID 167992870) is (1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine.
What is the SMILES notation for (1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine?
The canonical SMILES for (1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine is CC1=CC(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine?
The InChIKey is KBNMYKXYMINZGE-VUXNLXKLSA-N. The full InChI is InChI=1S/C20H32N4O/c1-13-8-17(16-9-15(13)20(16,2)3)21-11-18-19(23(4)6-7-25-18)14-10-22-24(5)12-14/h8,10,12,15-19,21H,6-7,9,11H2,1-5H3/t15-,16+,17?,18-,19-/m0/s1.
What are the key properties of (1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine?
(1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine has a molecular weight of 344.50 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-4,6,6-trimethyl-N-[[(2S,3S)-4-methyl-3-(1-methylpyrazol-4-yl)morpholin-2-yl]methyl]bicyclo[3.1.1]hept-3-en-2-amine is sourced from PubChem (CID 167992870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).