(1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

C26H38N4O4 — CID 98496204

IUPAC(1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESCCN(CC)CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C1=O)[C@H]1[C@H]2C(=O)N(CCN(CC)CC)C(=O)[C@@H]2[C@H]31
InChIInChI=1S/C26H38N4O4/c1-5-27(6-2)11-13-29-23(31)19-15-9-10-16(20(19)24(29)32)18-17(15)21-22(18)26(34)30(25(21)33)14-12-28(7-3)8-4/h9-10,15-22H,5-8,11-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,21-,22-/m1/s1
InChIKeyKFKOGDJODFPWHZ-XLCLMAPBSA-N
MW470.61 g/mol
LogP0.93
Rot. Bonds10

About (1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone

(1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (PubChem CID 98496204) has the molecular formula C26H38N4O4 and a molecular weight of 470.61 g/mol. Its IUPAC name is (1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.

Molecular Properties

Compound Name(1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
PubChem CID98496204
Molecular FormulaC26H38N4O4
Molecular Weight470.61 g/mol
Exact Mass470.29
IUPAC Name(1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
SMILESCCN(CC)CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C1=O)[C@H]1[C@H]2C(=O)N(CCN(CC)CC)C(=O)[C@@H]2[C@H]31
InChIInChI=1S/C26H38N4O4/c1-5-27(6-2)11-13-29-23(31)19-15-9-10-16(20(19)24(29)32)18-17(15)21-22(18)26(34)30(25(21)33)14-12-28(7-3)8-4/h9-10,15-22H,5-8,11-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,21-,22-/m1/s1
InChIKeyKFKOGDJODFPWHZ-XLCLMAPBSA-N
XLogP0.93
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone with MolForge

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Related Compounds

(1S,2S,3R,7S,8S,9R,10S,14R)-5,12-dibutyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124718510
(15S,19R)-17-[2-(diethylamino)ethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1126099
(1R,2S,6S,7R)-4-[3-(diethylamino)propyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98121375
(1S,2S,3S,7R,8S,9S,10R,14S)-5,12-bis(2-prop-2-enoxyethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 99720728
(1R,2S,3S,7R,8R,9S,10R,14S)-5,12-dibenzyl-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124717285
[(1R,2R,3R,7R,8R,9R,10R,14R)-4,6,11,13-tetraoxo-5-(phosphonooxymethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl dihydrogen phosphate
CID 98392372
acetic acid;5,12-bis[(4-methylpiperazin-1-yl)methyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 3246685
[(1R,2R,3R,7R,8R,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate
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CID 66075679
[(1R,2R,3R,7R,8S,9S,10R,14R)-5-[(2-aminoacetyl)oxymethyl]-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]methyl 2-aminoacetate
CID 95906983
7-amino-4-[2-(diethylamino)ethyl]-2-methyl-1,4-benzoxazin-3-one
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(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98054016

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The IUPAC name of (1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone (CID 98496204) is (1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone.
What is the SMILES notation for (1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The canonical SMILES for (1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is CCN(CC)CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C1=O)[C@H]1[C@H]2C(=O)N(CCN(CC)CC)C(=O)[C@@H]2[C@H]31.
What is the InChIKey of (1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
The InChIKey is KFKOGDJODFPWHZ-XLCLMAPBSA-N. The full InChI is InChI=1S/C26H38N4O4/c1-5-27(6-2)11-13-29-23(31)19-15-9-10-16(20(19)24(29)32)18-17(15)21-22(18)26(34)30(25(21)33)14-12-28(7-3)8-4/h9-10,15-22H,5-8,11-14H2,1-4H3/t15-,16+,17-,18-,19+,20-,21-,22-/m1/s1.
What are the key properties of (1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone?
(1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone has a molecular weight of 470.61 g/mol, XLogP of 0.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,7R,8R,9S,10R,14S)-5,12-bis[2-(diethylamino)ethyl]-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone is sourced from PubChem (CID 98496204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).