(1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H29N3O4 — CID 98056179

IUPAC(1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCN(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C24H29N3O4/c1-2-3-8-25(11-26-21(28)17-13-4-5-14(9-13)18(17)22(26)29)12-27-23(30)19-15-6-7-16(10-15)20(19)24(27)31/h4-7,13-20H,2-3,8-12H2,1H3/t13-,14-,15-,16+,17-,18+,19-,20+/m0/s1
InChIKeyKUNSAAKSJPPWOQ-AOOVSPCUSA-N
MW423.51 g/mol
LogP1.62
Rot. Bonds7

About (1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98056179) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98056179
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name(1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCCCN(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C24H29N3O4/c1-2-3-8-25(11-26-21(28)17-13-4-5-14(9-13)18(17)22(26)29)12-27-23(30)19-15-6-7-16(10-15)20(19)24(27)31/h4-7,13-20H,2-3,8-12H2,1H3/t13-,14-,15-,16+,17-,18+,19-,20+/m0/s1
InChIKeyKUNSAAKSJPPWOQ-AOOVSPCUSA-N
XLogP1.62
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

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Related Compounds

(1R,2S,6R,7S)-4-butyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 10632668
(1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98121375
4-[(dimethylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 24840615
N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98175978
(1R,2R,6R,7R)-4-ethyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124711200
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889
N-butyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 47099534
(1S,2R,6R,7R)-4-[(2S)-2-ethylhexyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99937750
(1R,7S)-4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 25141463
4-(2-propylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 141462977
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784
(1R,2R,6R,7S)-4-[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11860892

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98056179) is (1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCCCN(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KUNSAAKSJPPWOQ-AOOVSPCUSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-2-3-8-25(11-26-21(28)17-13-4-5-14(9-13)18(17)22(26)29)12-27-23(30)19-15-6-7-16(10-15)20(19)24(27)31/h4-7,13-20H,2-3,8-12H2,1H3/t13-,14-,15-,16+,17-,18+,19-,20+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 423.51 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[[butyl-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]amino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98056179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).