[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone

C28H42N2O2 — CID 98129534

IUPAC[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone
SMILESO=C(N1CCN(C(=O)C23CC4C[C@H](CC[C@@H](C4)C2)C3)CC1)C12CCC3C[C@H](C[C@@H](C3)C1)C2
InChIInChI=1S/C28H42N2O2/c31-25(27-4-3-19-9-22(16-27)13-23(10-19)17-27)29-5-7-30(8-6-29)26(32)28-14-20-1-2-21(15-28)12-24(11-20)18-28/h19-24H,1-18H2/t19?,20-,21-,22+,23+,24?,27?,28?/m0/s1
InChIKeyDANKNSBFAZSUOB-SLYFSZJMSA-N
MW438.66 g/mol
LogP4.87
Rot. Bonds2

About [4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone

[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone (PubChem CID 98129534) has the molecular formula C28H42N2O2 and a molecular weight of 438.66 g/mol. Its IUPAC name is [4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone.

Molecular Properties

Compound Name[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone
PubChem CID98129534
Molecular FormulaC28H42N2O2
Molecular Weight438.66 g/mol
Exact Mass438.32
IUPAC Name[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone
SMILESO=C(N1CCN(C(=O)C23CC4C[C@H](CC[C@@H](C4)C2)C3)CC1)C12CCC3C[C@H](C[C@@H](C3)C1)C2
InChIInChI=1S/C28H42N2O2/c31-25(27-4-3-19-9-22(16-27)13-23(10-19)17-27)29-5-7-30(8-6-29)26(32)28-14-20-1-2-21(15-28)12-24(11-20)18-28/h19-24H,1-18H2/t19?,20-,21-,22+,23+,24?,27?,28?/m0/s1
InChIKeyDANKNSBFAZSUOB-SLYFSZJMSA-N
XLogP4.87
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.66
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone with MolForge

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Launch Full Analysis

Related Compounds

morpholin-4-yl-[(1S,8S)-3-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 98113240
(4-methylpiperazin-1-yl)-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 7471137
1-adamantyl(azepan-1-yl)methanone
CID 2838808
1-adamantyl-(4-aminopiperidin-1-yl)methanone;hydrochloride
CID 110204181
methyl 4-(adamantane-1-carbonyl)piperazine-1-carboxylate
CID 110365670
1-adamantyl(piperazin-1-yl)methanone;hydrochloride
CID 17233942
1-adamantyl(1,4,7,10,13,16-hexaoxa-19-azacyclohenicos-19-yl)methanone
CID 19387509
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-3-chloropropan-1-one
CID 108570242
1-[4-(adamantane-1-carbonyl)piperazin-1-yl]-2-chloropropan-1-one
CID 108570247
1-adamantyl-[4-(1-aminoethyl)piperidin-1-yl]methanone
CID 63594641
1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838853
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 17415697

Frequently Asked Questions

What is the IUPAC name of [4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone?
The IUPAC name of [4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone (CID 98129534) is [4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone.
What is the SMILES notation for [4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone?
The canonical SMILES for [4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone is O=C(N1CCN(C(=O)C23CC4C[C@H](CC[C@@H](C4)C2)C3)CC1)C12CCC3C[C@H](C[C@@H](C3)C1)C2.
What is the InChIKey of [4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone?
The InChIKey is DANKNSBFAZSUOB-SLYFSZJMSA-N. The full InChI is InChI=1S/C28H42N2O2/c31-25(27-4-3-19-9-22(16-27)13-23(10-19)17-27)29-5-7-30(8-6-29)26(32)28-14-20-1-2-21(15-28)12-24(11-20)18-28/h19-24H,1-18H2/t19?,20-,21-,22+,23+,24?,27?,28?/m0/s1.
What are the key properties of [4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone?
[4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone has a molecular weight of 438.66 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]piperazin-1-yl]-[(1R,8R)-3-tricyclo[4.3.1.13,8]undecanyl]methanone is sourced from PubChem (CID 98129534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).