(1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C27H31N3O4 — CID 124720903

IUPAC(1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C27H31N3O4/c31-24-20-16-6-7-17(10-16)21(20)25(32)29(24)13-28(12-15-4-2-1-3-5-15)14-30-26(33)22-18-8-9-19(11-18)23(22)27(30)34/h1-5,16-23H,6-14H2/t16-,17-,18-,19-,20-,21+,22+,23+/m0/s1
InChIKeyLVLGVQQQVNFGMK-OSWDYAJGSA-N
MW461.56 g/mol
LogP2.47
Rot. Bonds6

About (1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124720903) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124720903
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O
InChIInChI=1S/C27H31N3O4/c31-24-20-16-6-7-17(10-16)21(20)25(32)29(24)13-28(12-15-4-2-1-3-5-15)14-30-26(33)22-18-8-9-19(11-18)23(22)27(30)34/h1-5,16-23H,6-14H2/t16-,17-,18-,19-,20-,21+,22+,23+/m0/s1
InChIKeyLVLGVQQQVNFGMK-OSWDYAJGSA-N
XLogP2.47
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124720903) is (1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1CN(Cc1ccccc1)CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O.
What is the InChIKey of (1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is LVLGVQQQVNFGMK-OSWDYAJGSA-N. The full InChI is InChI=1S/C27H31N3O4/c31-24-20-16-6-7-17(10-16)21(20)25(32)29(24)13-28(12-15-4-2-1-3-5-15)14-30-26(33)22-18-8-9-19(11-18)23(22)27(30)34/h1-5,16-23H,6-14H2/t16-,17-,18-,19-,20-,21+,22+,23+/m0/s1.
What are the key properties of (1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 461.56 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-4-[[benzyl-[[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124720903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).