1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C18H28N4O3S — CID 72866077

IUPAC1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1n[nH]c3c1CCCC3)C2
InChIInChI=1S/C18H28N4O3S/c1-26(24,25)21-10-13-6-7-14(12-21)22(11-13)18(23)9-8-17-15-4-2-3-5-16(15)19-20-17/h13-14H,2-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyIYMLCVQWPXVUAS-UONOGXRCSA-N
MW380.51 g/mol
LogP1.10
Rot. Bonds4

About 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 72866077) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID72866077
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1n[nH]c3c1CCCC3)C2
InChIInChI=1S/C18H28N4O3S/c1-26(24,25)21-10-13-6-7-14(12-21)22(11-13)18(23)9-8-17-15-4-2-3-5-16(15)19-20-17/h13-14H,2-12H2,1H3,(H,19,20)/t13-,14+/m0/s1
InChIKeyIYMLCVQWPXVUAS-UONOGXRCSA-N
XLogP1.10
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 72866077) is 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1n[nH]c3c1CCCC3)C2.
What is the InChIKey of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is IYMLCVQWPXVUAS-UONOGXRCSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-26(24,25)21-10-13-6-7-14(12-21)22(11-13)18(23)9-8-17-15-4-2-3-5-16(15)19-20-17/h13-14H,2-12H2,1H3,(H,19,20)/t13-,14+/m0/s1.
What are the key properties of 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 380.51 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 72866077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).