1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C20H32N4O — CID 133113310

IUPAC1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2
InChIInChI=1S/C20H32N4O/c1-14-19(15(2)22(3)21-14)8-9-20(25)24-12-17-6-7-18(13-24)23(11-17)10-16-4-5-16/h16-18H,4-13H2,1-3H3/t17-,18-/m0/s1
InChIKeyPQBNSESOLSYSNL-ROUUACIJSA-N
MW344.50 g/mol
LogP2.30
Rot. Bonds5

About 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 133113310) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID133113310
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2
InChIInChI=1S/C20H32N4O/c1-14-19(15(2)22(3)21-14)8-9-20(25)24-12-17-6-7-18(13-24)23(11-17)10-16-4-5-16/h16-18H,4-13H2,1-3H3/t17-,18-/m0/s1
InChIKeyPQBNSESOLSYSNL-ROUUACIJSA-N
XLogP2.30
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 133113310) is 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2.
What is the InChIKey of 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is PQBNSESOLSYSNL-ROUUACIJSA-N. The full InChI is InChI=1S/C20H32N4O/c1-14-19(15(2)22(3)21-14)8-9-20(25)24-12-17-6-7-18(13-24)23(11-17)10-16-4-5-16/h16-18H,4-13H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 344.50 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 133113310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).