6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H29N5O2 — CID 166613483

IUPAC6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2ncc(C(=O)N3C[C@@H]4C[C@H](C3)[C@@H]3CCC[C@H](C5CC5)N3C4)c(=O)n2[nH]1
InChIInChI=1S/C22H29N5O2/c1-13-7-20-23-9-17(22(29)27(20)24-13)21(28)25-10-14-8-16(12-25)19-4-2-3-18(15-5-6-15)26(19)11-14/h7,9,14-16,18-19,24H,2-6,8,10-12H2,1H3/t14-,16+,18+,19-/m0/s1
InChIKeyVNNBIOSXMFCHQR-WLWJZTKJSA-N
MW395.51 g/mol
LogP2.06
Rot. Bonds2

About 6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 166613483) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID166613483
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2ncc(C(=O)N3C[C@@H]4C[C@H](C3)[C@@H]3CCC[C@H](C5CC5)N3C4)c(=O)n2[nH]1
InChIInChI=1S/C22H29N5O2/c1-13-7-20-23-9-17(22(29)27(20)24-13)21(28)25-10-14-8-16(12-25)19-4-2-3-18(15-5-6-15)26(19)11-14/h7,9,14-16,18-19,24H,2-6,8,10-12H2,1H3/t14-,16+,18+,19-/m0/s1
InChIKeyVNNBIOSXMFCHQR-WLWJZTKJSA-N
XLogP2.06
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one with MolForge

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Related Compounds

2-methyl-6-{[(1R,2S,8S,9S)-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}pyrazolo[1,5-a]pyrimidin-7(4H)-one
CID 164692867
(1R,2S,8S,9S)-11-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164696559
2-methyl-7-oxo-N-{[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-yl]methyl}-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide hydrochloride
CID 168062402
N-[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-8-ylmethyl]-7-hydroxy-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide dihydrochloride
CID 168068380
N-[[(1R,2S,8R,9S)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;dihydrochloride
CID 171325795
2-methyl-7-oxo-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidine-6-carboxamide;hydrochloride
CID 171708555

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 166613483) is 6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2ncc(C(=O)N3C[C@@H]4C[C@H](C3)[C@@H]3CCC[C@H](C5CC5)N3C4)c(=O)n2[nH]1.
What is the InChIKey of 6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VNNBIOSXMFCHQR-WLWJZTKJSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-13-7-20-23-9-17(22(29)27(20)24-13)21(28)25-10-14-8-16(12-25)19-4-2-3-18(15-5-6-15)26(19)11-14/h7,9,14-16,18-19,24H,2-6,8,10-12H2,1H3/t14-,16+,18+,19-/m0/s1.
What are the key properties of 6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 395.51 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,2S,6R,9R)-6-cyclopropyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 166613483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).