9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone

C29H17N3O6 — CID 11202896

IUPAC9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone
SMILESCc1cc(=O)[nH]c2c(=O)c3c(c(=O)c12)c1c(=O)c2[nH]c(=O)cc(C)c2c(=O)c1c1c2ccccc2n(C)c31
InChIInChI=1S/C29H17N3O6/c1-10-8-14(33)30-23-16(10)26(35)19-18-12-6-4-5-7-13(12)32(3)25(18)22-21(20(19)28(23)37)27(36)17-11(2)9-15(34)31-24(17)29(22)38/h4-9H,1-3H3,(H,30,33)(H,31,34)
InChIKeyGUDILYABSVLQJN-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.25
Rot. Bonds

About 9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone

9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone (PubChem CID 11202896) has the molecular formula C29H17N3O6 and a molecular weight of 503.47 g/mol. Its IUPAC name is 9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone.

Molecular Properties

Compound Name9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone
PubChem CID11202896
Molecular FormulaC29H17N3O6
Molecular Weight503.47 g/mol
Exact Mass503.11
IUPAC Name9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone
SMILESCc1cc(=O)[nH]c2c(=O)c3c(c(=O)c12)c1c(=O)c2[nH]c(=O)cc(C)c2c(=O)c1c1c2ccccc2n(C)c31
InChIInChI=1S/C29H17N3O6/c1-10-8-14(33)30-23-16(10)26(35)19-18-12-6-4-5-7-13(12)32(3)25(18)22-21(20(19)28(23)37)27(36)17-11(2)9-15(34)31-24(17)29(22)38/h4-9H,1-3H3,(H,30,33)(H,31,34)
InChIKeyGUDILYABSVLQJN-UHFFFAOYSA-N
XLogP2.25
TPSA138.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone with MolForge

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Related Compounds

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CID 101242791
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CID 176883130
9-methyl-1-propan-2-yl-2H-pyrido[3,4-b]indol-3-one
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5,6,11,12-tetramethylindolo[3,2-b]carbazole
CID 134194403
5,6,7,12-tetramethylindolo[3,2-c]carbazole
CID 134194406
2,4,9-trimethylcarbazole
CID 12613661
3,11-dimethyl-3,13-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(20),2(10),4,6,8,11,14,16,18-nonaene
CID 132577078
5-methyl-7H-indolo[2,3-c]quinolin-6-one
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1-ethyl-5,9-dimethyl-2H-pyrido[3,4-b]indol-3-one
CID 115043759
5,11-dimethylbenzo[a]carbazole
CID 58410472
5,12-dimethylquinolino[2,3-b]acridine-7,14-dione
CID 2844779
20-bromo-3-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17(22),18,20-nonaene-12,14-dione
CID 5330710

Frequently Asked Questions

What is the IUPAC name of 9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone?
The IUPAC name of 9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone (CID 11202896) is 9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone.
What is the SMILES notation for 9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone?
The canonical SMILES for 9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone is Cc1cc(=O)[nH]c2c(=O)c3c(c(=O)c12)c1c(=O)c2[nH]c(=O)cc(C)c2c(=O)c1c1c2ccccc2n(C)c31.
What is the InChIKey of 9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone?
The InChIKey is GUDILYABSVLQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17N3O6/c1-10-8-14(33)30-23-16(10)26(35)19-18-12-6-4-5-7-13(12)32(3)25(18)22-21(20(19)28(23)37)27(36)17-11(2)9-15(34)31-24(17)29(22)38/h4-9H,1-3H3,(H,30,33)(H,31,34).
What are the key properties of 9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone?
9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone has a molecular weight of 503.47 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9,17,27-trimethyl-9,14,24-triazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1,3,5,7,10,13(18),16,20,23(28),26-decaene-12,15,19,22,25,29-hexone is sourced from PubChem (CID 11202896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).