14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

C30H18N2O4 — CID 20679827

IUPAC14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
SMILESCc1cc2[nH]c3c(cc(C)c4c(=O)c5ccccc5c(=O)c43)[nH]c2c2c(=O)c3ccccc3c(=O)c12
InChIInChI=1S/C30H18N2O4/c1-13-11-19-25(23-21(13)27(33)15-7-3-5-9-17(15)29(23)35)32-20-12-14(2)22-24(26(20)31-19)30(36)18-10-6-4-8-16(18)28(22)34/h3-12,31-32H,1-2H3
InChIKeyFRUOFVRZRSHCHD-UHFFFAOYSA-N
MW470.48 g/mol
LogP4.76
Rot. Bonds

About 14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone

14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone (PubChem CID 20679827) has the molecular formula C30H18N2O4 and a molecular weight of 470.48 g/mol. Its IUPAC name is 14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone.

Molecular Properties

Compound Name14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
PubChem CID20679827
Molecular FormulaC30H18N2O4
Molecular Weight470.48 g/mol
Exact Mass470.13
IUPAC Name14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
SMILESCc1cc2[nH]c3c(cc(C)c4c(=O)c5ccccc5c(=O)c43)[nH]c2c2c(=O)c3ccccc3c(=O)c12
InChIInChI=1S/C30H18N2O4/c1-13-11-19-25(23-21(13)27(33)15-7-3-5-9-17(15)29(23)35)32-20-12-14(2)22-24(26(20)31-19)30(36)18-10-6-4-8-16(18)28(22)34/h3-12,31-32H,1-2H3
InChIKeyFRUOFVRZRSHCHD-UHFFFAOYSA-N
XLogP4.76
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.48
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone with MolForge

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Related Compounds

14,29-diamino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone
CID 22280983
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;ethane
CID 90828687
7-methyl-9-azaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13,15,17,20,23,25,27-dodecaene-12,19,22,29-tetrone
CID 19431832
7,24-dibromo-3,20-diazanonacyclo[17.15.1.12,10.04,9.011,16.021,26.027,35.028,33.018,36]hexatriaconta-1,4(9),5,7,10(36),11,13,15,18,21(26),22,24,27(35),28,30,32-hexadecaene-17,34-dione
CID 89336176
7-hydroxy-2-methyl-8,13-dioxo-14H-naphtho[2,3-a]phenoxazine-3-sulfonyl chloride
CID 56630321
2-chloro-4-hydroxy-1-methyl-10H-acridin-9-one
CID 154130044
2-methyl-5,10-dihydroindolo[3,2-b]quinolin-11-one
CID 10681996
18,31,44-triazapentadecacyclo[30.27.0.02,30.03,19.04,17.07,16.09,14.020,29.022,27.033,42.035,40.043,59.045,58.046,55.048,53]nonapentaconta-1(59),2,4(17),5,7(16),9,11,13,19,22,24,26,29,32,35,37,39,42,45(58),46(55),48,50,52,56-tetracosaene-8,15,21,28,34,41,47,54-octone
CID 91809073
2,3-diphenyl-1,4-dihydronaphtho[3,2-g]quinoxaline-5,6,11,12-tetrone
CID 15134072
2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone;ethane;(hydroxy-methyl-oxido-oxo-λ6-sulfanyl)phosphane
CID 160809249
1,8-dichloro-4,11-dimethyl-5,12-dihydroquinolino[2,3-b]acridine-7,14-dione
CID 58607353
7-methyl-5,10-dihydroindolo[3,2-b]quinolin-11-one
CID 10776936

Frequently Asked Questions

What is the IUPAC name of 14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
The IUPAC name of 14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone (CID 20679827) is 14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone.
What is the SMILES notation for 14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
The canonical SMILES for 14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone is Cc1cc2[nH]c3c(cc(C)c4c(=O)c5ccccc5c(=O)c43)[nH]c2c2c(=O)c3ccccc3c(=O)c12.
What is the InChIKey of 14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
The InChIKey is FRUOFVRZRSHCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2O4/c1-13-11-19-25(23-21(13)27(33)15-7-3-5-9-17(15)29(23)35)32-20-12-14(2)22-24(26(20)31-19)30(36)18-10-6-4-8-16(18)28(22)34/h3-12,31-32H,1-2H3.
What are the key properties of 14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone?
14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone has a molecular weight of 470.48 g/mol, XLogP of 4.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,29-dimethyl-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone is sourced from PubChem (CID 20679827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).