(1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C25H39N5O3 — CID 110195491

IUPAC(1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESC=CCN1CCN(C(=O)C2CCN(C(=O)N3C[C@@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)CC1
InChIInChI=1S/C25H39N5O3/c1-2-8-26-11-13-27(14-12-26)24(32)20-6-9-28(10-7-20)25(33)29-16-19-15-21(18-29)22-4-3-5-23(31)30(22)17-19/h2,19-22H,1,3-18H2/t19-,21+,22+/m0/s1
InChIKeyZZZYRHXYJFQYHI-KSEOMHKRSA-N
MW457.62 g/mol
LogP1.48
Rot. Bonds3

About (1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 110195491) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is (1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID110195491
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name(1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESC=CCN1CCN(C(=O)C2CCN(C(=O)N3C[C@@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)CC1
InChIInChI=1S/C25H39N5O3/c1-2-8-26-11-13-27(14-12-26)24(32)20-6-9-28(10-7-20)25(33)29-16-19-15-21(18-29)22-4-3-5-23(31)30(22)17-19/h2,19-22H,1,3-18H2/t19-,21+,22+/m0/s1
InChIKeyZZZYRHXYJFQYHI-KSEOMHKRSA-N
XLogP1.48
TPSA67.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 110195491) is (1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is C=CCN1CCN(C(=O)C2CCN(C(=O)N3C[C@@H]4C[C@H](C3)[C@H]3CCCC(=O)N3C4)CC2)CC1.
What is the InChIKey of (1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is ZZZYRHXYJFQYHI-KSEOMHKRSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-2-8-26-11-13-27(14-12-26)24(32)20-6-9-28(10-7-20)25(33)29-16-19-15-21(18-29)22-4-3-5-23(31)30(22)17-19/h2,19-22H,1,3-18H2/t19-,21+,22+/m0/s1.
What are the key properties of (1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 457.62 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9R)-11-[4-(4-prop-2-enylpiperazine-1-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 110195491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).