(1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

C21H33N5 — CID 133124265

IUPAC(1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESc1nc(N2CCCCC2)ncc1CN1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2
InChIInChI=1S/C21H33N5/c1-2-8-25(9-3-1)21-22-10-19(11-23-21)13-24-12-18-6-7-20(16-24)26(15-18)14-17-4-5-17/h10-11,17-18,20H,1-9,12-16H2/t18-,20+/m1/s1
InChIKeyFBQISAZFOASJOS-QUCCMNQESA-N
MW355.53 g/mol
LogP2.77
Rot. Bonds5

About (1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane

(1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133124265) has the molecular formula C21H33N5 and a molecular weight of 355.53 g/mol. Its IUPAC name is (1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133124265
Molecular FormulaC21H33N5
Molecular Weight355.53 g/mol
Exact Mass355.27
IUPAC Name(1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
SMILESc1nc(N2CCCCC2)ncc1CN1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2
InChIInChI=1S/C21H33N5/c1-2-8-25(9-3-1)21-22-10-19(11-23-21)13-24-12-18-6-7-20(16-24)26(15-18)14-17-4-5-17/h10-11,17-18,20H,1-9,12-16H2/t18-,20+/m1/s1
InChIKeyFBQISAZFOASJOS-QUCCMNQESA-N
XLogP2.77
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane (CID 133124265) is (1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is c1nc(N2CCCCC2)ncc1CN1C[C@H]2CC[C@@H](C1)N(CC1CC1)C2.
What is the InChIKey of (1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is FBQISAZFOASJOS-QUCCMNQESA-N. The full InChI is InChI=1S/C21H33N5/c1-2-8-25(9-3-1)21-22-10-19(11-23-21)13-24-12-18-6-7-20(16-24)26(15-18)14-17-4-5-17/h10-11,17-18,20H,1-9,12-16H2/t18-,20+/m1/s1.
What are the key properties of (1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane?
(1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 355.53 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-(cyclopropylmethyl)-3-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133124265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).