[(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate

C26H24N4O4 — CID 67017029

IUPAC[(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate
SMILESNCC(=O)OCN1C(=O)[C@H](c2c[nH]c3ccccc23)[C@@H](c2cn3c4c(cccc24)CCC3)C1=O
InChIInChI=1S/C26H24N4O4/c27-11-21(31)34-14-30-25(32)22(18-12-28-20-9-2-1-7-16(18)20)23(26(30)33)19-13-29-10-4-6-15-5-3-8-17(19)24(15)29/h1-3,5,7-9,12-13,22-23,28H,4,6,10-11,14,27H2/t22-,23-/m1/s1
InChIKeyKNQYFCNDJAMEEI-DHIUTWEWSA-N
MW456.50 g/mol
LogP2.76
Rot. Bonds5

About [(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate

[(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate (PubChem CID 67017029) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is [(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate
PubChem CID67017029
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name[(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate
SMILESNCC(=O)OCN1C(=O)[C@H](c2c[nH]c3ccccc23)[C@@H](c2cn3c4c(cccc24)CCC3)C1=O
InChIInChI=1S/C26H24N4O4/c27-11-21(31)34-14-30-25(32)22(18-12-28-20-9-2-1-7-16(18)20)23(26(30)33)19-13-29-10-4-6-15-5-3-8-17(19)24(15)29/h1-3,5,7-9,12-13,22-23,28H,4,6,10-11,14,27H2/t22-,23-/m1/s1
InChIKeyKNQYFCNDJAMEEI-DHIUTWEWSA-N
XLogP2.76
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate?
The IUPAC name of [(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate (CID 67017029) is [(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate.
What is the SMILES notation for [(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate?
The canonical SMILES for [(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate is NCC(=O)OCN1C(=O)[C@H](c2c[nH]c3ccccc23)[C@@H](c2cn3c4c(cccc24)CCC3)C1=O.
What is the InChIKey of [(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate?
The InChIKey is KNQYFCNDJAMEEI-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H24N4O4/c27-11-21(31)34-14-30-25(32)22(18-12-28-20-9-2-1-7-16(18)20)23(26(30)33)19-13-29-10-4-6-15-5-3-8-17(19)24(15)29/h1-3,5,7-9,12-13,22-23,28H,4,6,10-11,14,27H2/t22-,23-/m1/s1.
What are the key properties of [(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate?
[(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate has a molecular weight of 456.50 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate is sourced from PubChem (CID 67017029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).