(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

C24H28N2O6 — CID 99720728

IUPAC(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
SMILESC=CCOCCN1C(=O)[C@@H]2[C@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1[C@@H]2C(=O)N(CCOCC=C)C(=O)[C@@H]2[C@@H]31
InChIInChI=1S/C24H28N2O6/c1-3-9-31-11-7-25-21(27)17-13-5-6-14(18(17)22(25)28)16-15(13)19-20(16)24(30)26(23(19)29)8-12-32-10-4-2/h3-6,13-20H,1-2,7-12H2/t13-,14-,15-,16-,17-,18+,19-,20+/m0/s1
InChIKeyLYPUKYVKCBVAFZ-KKVRMWHZSA-N
MW440.50 g/mol
LogP0.66
Rot. Bonds10

About (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

(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 (PubChem CID 99720728) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99720728
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name(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
SMILESC=CCOCCN1C(=O)[C@@H]2[C@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1[C@@H]2C(=O)N(CCOCC=C)C(=O)[C@@H]2[C@@H]31
InChIInChI=1S/C24H28N2O6/c1-3-9-31-11-7-25-21(27)17-13-5-6-14(18(17)22(25)28)16-15(13)19-20(16)24(30)26(23(19)29)8-12-32-10-4-2/h3-6,13-20H,1-2,7-12H2/t13-,14-,15-,16-,17-,18+,19-,20+/m0/s1
InChIKeyLYPUKYVKCBVAFZ-KKVRMWHZSA-N
XLogP0.66
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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(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
(1R,2R,3R,7R,8S,9S,10R,14R)-5,12-bis(chloromethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98476903
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CID 98392372
[(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
CID 98388742
[(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
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2-(2-propoxyethyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
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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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCOCCN1C(=O)[C@@H]2[C@H]3C=C[C@H]([C@@H]2C1=O)[C@@H]1[C@@H]2C(=O)N(CCOCC=C)C(=O)[C@@H]2[C@@H]31.
What is the InChIKey of (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?
The InChIKey is LYPUKYVKCBVAFZ-KKVRMWHZSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-3-9-31-11-7-25-21(27)17-13-5-6-14(18(17)22(25)28)16-15(13)19-20(16)24(30)26(23(19)29)8-12-32-10-4-2/h3-6,13-20H,1-2,7-12H2/t13-,14-,15-,16-,17-,18+,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 440.50 g/mol, XLogP of 0.66, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99720728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).