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

C29H15NO4 — CID 19431832

IUPAC7-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
SMILESCc1cccc2c1[nH]c1c3c(=O)c4ccccc4c(=O)c3c3c(=O)c4ccccc4c(=O)c3c21
InChIInChI=1S/C29H15NO4/c1-13-7-6-12-18-19-20-21(27(32)15-9-3-2-8-14(15)26(20)31)22-23(25(19)30-24(13)18)29(34)17-11-5-4-10-16(17)28(22)33/h2-12,30H,1H3
InChIKeyBUMQDFUUVJGZHD-UHFFFAOYSA-N
MW441.44 g/mol
LogP4.56
Rot. Bonds

About 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

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 (PubChem CID 19431832) has the molecular formula C29H15NO4 and a molecular weight of 441.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID19431832
Molecular FormulaC29H15NO4
Molecular Weight441.44 g/mol
Exact Mass441.10
IUPAC Name7-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
SMILESCc1cccc2c1[nH]c1c3c(=O)c4ccccc4c(=O)c3c3c(=O)c4ccccc4c(=O)c3c21
InChIInChI=1S/C29H15NO4/c1-13-7-6-12-18-19-20-21(27(32)15-9-3-2-8-14(15)26(20)31)22-23(25(19)30-24(13)18)29(34)17-11-5-4-10-16(17)28(22)33/h2-12,30H,1H3
InChIKeyBUMQDFUUVJGZHD-UHFFFAOYSA-N
XLogP4.56
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene-9,18,21-trione
CID 42643402
1,8-dimethyl-2-phenyl-9H-carbazole
CID 175502594
8-methyl-1-propyl-2,9-dihydropyrido[3,4-b]indol-3-one
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CID 71407414
8-methyl-4-pyrrolidin-1-yl-1H-quinolin-2-one
CID 14627344
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c1[nH]c1c3c(=O)c4ccccc4c(=O)c3c3c(=O)c4ccccc4c(=O)c3c21.
What is the InChIKey of 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?
The InChIKey is BUMQDFUUVJGZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15NO4/c1-13-7-6-12-18-19-20-21(27(32)15-9-3-2-8-14(15)26(20)31)22-23(25(19)30-24(13)18)29(34)17-11-5-4-10-16(17)28(22)33/h2-12,30H,1H3.
What are the key properties of 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?
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 has a molecular weight of 441.44 g/mol, XLogP of 4.56, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19431832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).