17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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

C30H35N7O4 — CID 44621417

IUPAC17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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
SMILESCN1CCOCCOCCN(C)CCn2cc(c3cccnc32)C2=C(C(=O)NC2=O)c2cn(c3ncccc23)CC1
InChIInChI=1S/C30H35N7O4/c1-34-9-11-36-19-23(21-5-3-7-31-27(21)36)25-26(30(39)33-29(25)38)24-20-37(28-22(24)6-4-8-32-28)12-10-35(2)14-16-41-18-17-40-15-13-34/h3-8,19-20H,9-18H2,1-2H3,(H,33,38,39)
InChIKeyQRQFMCHEVJYCSY-UHFFFAOYSA-N
MW557.66 g/mol
LogP1.86
Rot. Bonds

About 17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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

17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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 (PubChem CID 44621417) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is 17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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.

Molecular Properties

Compound Name17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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
PubChem CID44621417
Molecular FormulaC30H35N7O4
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC Name17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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
SMILESCN1CCOCCOCCN(C)CCn2cc(c3cccnc32)C2=C(C(=O)NC2=O)c2cn(c3ncccc23)CC1
InChIInChI=1S/C30H35N7O4/c1-34-9-11-36-19-23(21-5-3-7-31-27(21)36)25-26(30(39)33-29(25)38)24-20-37(28-22(24)6-4-8-32-28)12-10-35(2)14-16-41-18-17-40-15-13-34/h3-8,19-20H,9-18H2,1-2H3,(H,33,38,39)
InChIKeyQRQFMCHEVJYCSY-UHFFFAOYSA-N
XLogP1.86
TPSA106.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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?
The IUPAC name of 17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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 44621417) is 17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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.
What is the SMILES notation for 17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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?
The canonical SMILES for 17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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 is CN1CCOCCOCCN(C)CCn2cc(c3cccnc32)C2=C(C(=O)NC2=O)c2cn(c3ncccc23)CC1.
What is the InChIKey of 17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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?
The InChIKey is QRQFMCHEVJYCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-34-9-11-36-19-23(21-5-3-7-31-27(21)36)25-26(30(39)33-29(25)38)24-20-37(28-22(24)6-4-8-32-28)12-10-35(2)14-16-41-18-17-40-15-13-34/h3-8,19-20H,9-18H2,1-2H3,(H,33,38,39).
What are the key properties of 17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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?
17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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 has a molecular weight of 557.66 g/mol, XLogP of 1.86, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17,26-dimethyl-20,23-dioxa-4,12,14,17,26,29,31-heptazahexacyclo[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 is sourced from PubChem (CID 44621417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).