(1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C21H32N6O4S — CID 110195686

IUPAC(1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)cn1
InChIInChI=1S/C21H32N6O4S/c1-2-25-15-18(11-22-25)32(30,31)26-8-6-23(7-9-26)21(29)24-12-16-10-17(14-24)19-4-3-5-20(28)27(19)13-16/h11,15-17,19H,2-10,12-14H2,1H3/t16-,17-,19-/m1/s1
InChIKeyXHMQPHABRHVGTE-ZHALLVOQSA-N
MW464.59 g/mol
LogP0.66
Rot. Bonds3

About (1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195686) has the molecular formula C21H32N6O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is (1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110195686
Molecular FormulaC21H32N6O4S
Molecular Weight464.59 g/mol
Exact Mass464.22
IUPAC Name(1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESCCn1cc(S(=O)(=O)N2CCN(C(=O)N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)cn1
InChIInChI=1S/C21H32N6O4S/c1-2-25-15-18(11-22-25)32(30,31)26-8-6-23(7-9-26)21(29)24-12-16-10-17(14-24)19-4-3-5-20(28)27(19)13-16/h11,15-17,19H,2-10,12-14H2,1H3/t16-,17-,19-/m1/s1
InChIKeyXHMQPHABRHVGTE-ZHALLVOQSA-N
XLogP0.66
TPSA99.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110195686) is (1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is CCn1cc(S(=O)(=O)N2CCN(C(=O)N3C[C@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)cn1.
What is the InChIKey of (1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is XHMQPHABRHVGTE-ZHALLVOQSA-N. The full InChI is InChI=1S/C21H32N6O4S/c1-2-25-15-18(11-22-25)32(30,31)26-8-6-23(7-9-26)21(29)24-12-16-10-17(14-24)19-4-3-5-20(28)27(19)13-16/h11,15-17,19H,2-10,12-14H2,1H3/t16-,17-,19-/m1/s1.
What are the key properties of (1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 464.59 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).