17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione

C30H33N5O7 — CID 10281603

IUPAC17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCOCCn1cc2c2cccnc21
InChIInChI=1S/C30H33N5O7/c36-29-25-23-19-34(27-21(23)3-1-5-31-27)7-9-38-11-13-40-15-17-42-18-16-41-14-12-39-10-8-35-20-24(26(25)30(37)33-29)22-4-2-6-32-28(22)35/h1-6,19-20H,7-18H2,(H,33,36,37)
InChIKeyMLIMHLLKRTXTTD-UHFFFAOYSA-N
MW575.62 g/mol
LogP2.05
Rot. Bonds

About 17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione

17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione (PubChem CID 10281603) has the molecular formula C30H33N5O7 and a molecular weight of 575.62 g/mol. Its IUPAC name is 17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione.

Molecular Properties

Compound Name17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione
PubChem CID10281603
Molecular FormulaC30H33N5O7
Molecular Weight575.62 g/mol
Exact Mass575.24
IUPAC Name17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione
SMILESO=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCOCCn1cc2c2cccnc21
InChIInChI=1S/C30H33N5O7/c36-29-25-23-19-34(27-21(23)3-1-5-31-27)7-9-38-11-13-40-15-17-42-18-16-41-14-12-39-10-8-35-20-24(26(25)30(37)33-29)22-4-2-6-32-28(22)35/h1-6,19-20H,7-18H2,(H,33,36,37)
InChIKeyMLIMHLLKRTXTTD-UHFFFAOYSA-N
XLogP2.05
TPSA127.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.62
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione with MolForge

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Related Compounds

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CID 10020713
3-(1-methyl-1H-indol-3-yl)-4-{1-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl}-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327669
3-[1-(3-Hydroxy-propyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-(2-trifluoromethyl-phenyl)-pyrrole-2,5-dione
CID 10001880
3-(1-Ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-4-[1-(3-hydroxy-propyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyrrole-2,5-dione
CID 10001889
17,20-Dioxa-4,12,14,23,25-pentazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24(29),25,27-nonaene-3,5-dione
CID 10114332
17,20,23-Trioxa-4,12,14,26,28-pentazahexacyclo[24.6.1.17,14.02,6.08,13.027,32]tetratriaconta-1(33),2(6),7(34),8(13),9,11,27(32),28,30-nonaene-3,5-dione
CID 10141037
17,20,23,26-Tetraoxa-4,12,14,29,31-pentazahexacyclo[27.6.1.17,14.02,6.08,13.030,35]heptatriaconta-1(36),2(6),7(37),8(13),9,11,30(35),31,33-nonaene-3,5-dione
CID 10143231
Indolylylmaleimide 1
CID 10206423
3-[1-(3-Hydroxy-propyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-4-pyridin-2-yl-pyrrole-2,5-dione
CID 10247132
17,20-Dioxa-4,12,14,23-tetrazahexacyclo[21.6.1.17,14.02,6.08,13.024,29]hentriaconta-1(30),2(6),7(31),8(13),9,11,24,26,28-nonaene-3,5-dione
CID 10297128
33-Thia-4,12,14,25,27-pentazaheptacyclo[23.6.1.17,14.118,21.02,6.08,13.026,31]tetratriaconta-1(32),2(6),7(34),8(13),9,11,18,20,26(31),27,29-undecaene-3,5-dione
CID 51352270
19-Hydroxy-4,12,14,24,26-pentazahexacyclo[22.6.1.17,14.02,6.08,13.025,30]dotriaconta-1(31),2(6),7(32),8(13),9,11,25(30),26,28-nonaene-3,5-dione
CID 9982119

Frequently Asked Questions

What is the IUPAC name of 17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione?
The IUPAC name of 17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione (CID 10281603) is 17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione.
What is the SMILES notation for 17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione?
The canonical SMILES for 17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione is O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCOCCn1cc2c2cccnc21.
What is the InChIKey of 17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione?
The InChIKey is MLIMHLLKRTXTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O7/c36-29-25-23-19-34(27-21(23)3-1-5-31-27)7-9-38-11-13-40-15-17-42-18-16-41-14-12-39-10-8-35-20-24(26(25)30(37)33-29)22-4-2-6-32-28(22)35/h1-6,19-20H,7-18H2,(H,33,36,37).
What are the key properties of 17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione?
17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione has a molecular weight of 575.62 g/mol, XLogP of 2.05, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 17,20,23,26,29-pentaoxa-4,12,14,32,34-pentazahexacyclo[30.6.1.17,14.02,6.08,13.033,38]tetraconta-1(39),2(6),7(40),8(13),9,11,33(38),34,36-nonaene-3,5-dione is sourced from PubChem (CID 10281603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).