(1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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 11880602

IUPAC(1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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+
InChIKeyLVLGVQQQVNFGMK-DJNYIULYSA-N
MW461.56 g/mol
LogP2.47
Rot. Bonds6

About (1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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

(1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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 11880602) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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(1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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 CID11880602
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name(1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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+
InChIKeyLVLGVQQQVNFGMK-DJNYIULYSA-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 (1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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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Related Compounds

(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
benzyl-bis[[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]azanium
CID 11880601
2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,N-diphenylacetamide
CID 21176111
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
(2R)-N-benzyl-2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide
CID 98214557
(2R)-N-benzyl-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N,3-diphenylpropanamide
CID 41374111
(2R)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3-phenylpropanoate
CID 11911266
(1S,2S,6R,7R)-4-(4-phenylmethoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11870124
2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
CID 6567252
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoic acid
CID 7175717
(1R,2S,6R,7R)-4-[[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl-(furan-2-ylmethyl)amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125027432
(1S,2R,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98277257

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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 (1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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 11880602) is (1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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 (1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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 (1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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 (1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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-DJNYIULYSA-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+.
What are the key properties of (1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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?
(1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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 (1R,2R,6S,7S)-4-[[benzyl-[[(1S,2S,6R,7R)-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 11880602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).