1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone

C23H29N5O3 — CID 59587827

IUPAC1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone
SMILESCO[C@H]1CCN(c2ccc3c(c2)OCc2c-3n[nH]c2C(=O)N2CCN3CCC2CC3)C1
InChIInChI=1S/C23H29N5O3/c1-30-17-6-9-27(13-17)16-2-3-18-20(12-16)31-14-19-21(18)24-25-22(19)23(29)28-11-10-26-7-4-15(28)5-8-26/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeySYYUNJAHJHLBBX-KRWDZBQOSA-N
MW423.52 g/mol
LogP2.11
Rot. Bonds3

About 1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone

1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone (PubChem CID 59587827) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone
PubChem CID59587827
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone
SMILESCO[C@H]1CCN(c2ccc3c(c2)OCc2c-3n[nH]c2C(=O)N2CCN3CCC2CC3)C1
InChIInChI=1S/C23H29N5O3/c1-30-17-6-9-27(13-17)16-2-3-18-20(12-16)31-14-19-21(18)24-25-22(19)23(29)28-11-10-26-7-4-15(28)5-8-26/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeySYYUNJAHJHLBBX-KRWDZBQOSA-N
XLogP2.11
TPSA73.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone?
The IUPAC name of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone (CID 59587827) is 1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone.
What is the SMILES notation for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone?
The canonical SMILES for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone is CO[C@H]1CCN(c2ccc3c(c2)OCc2c-3n[nH]c2C(=O)N2CCN3CCC2CC3)C1.
What is the InChIKey of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone?
The InChIKey is SYYUNJAHJHLBBX-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-30-17-6-9-27(13-17)16-2-3-18-20(12-16)31-14-19-21(18)24-25-22(19)23(29)28-11-10-26-7-4-15(28)5-8-26/h2-3,12,15,17H,4-11,13-14H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of 1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone?
1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone has a molecular weight of 423.52 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[3.2.2]nonan-4-yl-[7-[(3S)-3-methoxypyrrolidin-1-yl]-2,4-dihydrochromeno[4,3-c]pyrazol-3-yl]methanone is sourced from PubChem (CID 59587827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).