(1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C21H29N5O2 — CID 56832657

IUPAC(1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILES[2H]C(CCCN1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16-,17-,18+/m1/s1/i8D/t8?,15-,16-,17-,18+
InChIKeyCEIJFEGBUDEYSX-IOUBWDNZSA-N
MW384.50 g/mol
LogP1.41
Rot. Bonds6

About (1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 56832657) has the molecular formula C21H29N5O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID56832657
Molecular FormulaC21H29N5O2
Molecular Weight384.50 g/mol
Exact Mass384.24
IUPAC Name(1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILES[2H]C(CCCN1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16-,17-,18+/m1/s1/i8D/t8?,15-,16-,17-,18+
InChIKeyCEIJFEGBUDEYSX-IOUBWDNZSA-N
XLogP1.41
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Related Compounds

(1S,2S,6R,7R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione;hydrochloride
CID 13422622
(1R,2R,6S,7R)-4-[4-[4-(5-deuteriopyrimidin-2-yl)piperazin-1-yl]butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 56832656
8-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 71186033
(1S,2R,6S,7R,8S,11R)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatetracyclo[5.4.2.02,6.08,11]trideca-9,12-diene-3,5-dione
CID 21124263
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.0]heptane-2,4-dione;hydrochloride
CID 23315265
8,8-dimethyl-3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 14097164
3-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-9-oxa-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 14156373
5-methyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 23315256
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethanol;(1R,2S,6R,7S)-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 66691501
3-methyl-1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]piperidine-2,6-dione
CID 67792354
4,10-bis[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 10652152
4-[4-[4-(3-chloropyrazin-2-yl)piperazin-1-yl]butyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodecane-3,5-dione
CID 14086472

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 56832657) is (1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is [2H]C(CCCN1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of (1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is CEIJFEGBUDEYSX-IOUBWDNZSA-N. The full InChI is InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16-,17-,18+/m1/s1/i8D/t8?,15-,16-,17-,18+.
What are the key properties of (1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 384.50 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-[4-deuterio-4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 56832657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).