(1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C22H31N3O2S — CID 110195177

IUPAC(1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccsc1C(=O)N1CCC(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C22H31N3O2S/c1-15-7-10-28-21(15)22(27)23-8-5-18(6-9-23)24-12-16-11-17(14-24)19-3-2-4-20(26)25(19)13-16/h7,10,16-19H,2-6,8-9,11-14H2,1H3/t16-,17-,19-/m1/s1
InChIKeyMNQBLHFRCLKRSH-ZHALLVOQSA-N
MW401.58 g/mol
LogP2.99
Rot. Bonds2

About (1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195177) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is (1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110195177
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name(1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCc1ccsc1C(=O)N1CCC(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1
InChIInChI=1S/C22H31N3O2S/c1-15-7-10-28-21(15)22(27)23-8-5-18(6-9-23)24-12-16-11-17(14-24)19-3-2-4-20(26)25(19)13-16/h7,10,16-19H,2-6,8-9,11-14H2,1H3/t16-,17-,19-/m1/s1
InChIKeyMNQBLHFRCLKRSH-ZHALLVOQSA-N
XLogP2.99
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110195177) is (1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is Cc1ccsc1C(=O)N1CCC(N2C[C@H]3C[C@H](C2)[C@H]2CCCC(=O)N2C3)CC1.
What is the InChIKey of (1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is MNQBLHFRCLKRSH-ZHALLVOQSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-15-7-10-28-21(15)22(27)23-8-5-18(6-9-23)24-12-16-11-17(14-24)19-3-2-4-20(26)25(19)13-16/h7,10,16-19H,2-6,8-9,11-14H2,1H3/t16-,17-,19-/m1/s1.
What are the key properties of (1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 401.58 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).