7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione

C27H37N7O3 — CID 123431044

IUPAC7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione
SMILESCOc1ccc2cc1CN(C)CCCCCCC(=O)N(C)CCCNc1ncnc3c1C(/C=N\2)C(=O)N3
InChIInChI=1S/C27H37N7O3/c1-33-13-7-5-4-6-9-23(35)34(2)14-8-12-28-25-24-21(27(36)32-26(24)31-18-30-25)16-29-20-10-11-22(37-3)19(15-20)17-33/h10-11,15-16,18,21H,4-9,12-14,17H2,1-3H3,(H2,28,30,31,32,36)/b29-16-
InChIKeyMJLSQWGPZZMVSF-MWLSYYOVSA-N
MW507.64 g/mol
LogP3.58
Rot. Bonds1

About 7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione

7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione (PubChem CID 123431044) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is 7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione.

Molecular Properties

Compound Name7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione
PubChem CID123431044
Molecular FormulaC27H37N7O3
Molecular Weight507.64 g/mol
Exact Mass507.30
IUPAC Name7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione
SMILESCOc1ccc2cc1CN(C)CCCCCCC(=O)N(C)CCCNc1ncnc3c1C(/C=N\2)C(=O)N3
InChIInChI=1S/C27H37N7O3/c1-33-13-7-5-4-6-9-23(35)34(2)14-8-12-28-25-24-21(27(36)32-26(24)31-18-30-25)16-29-20-10-11-22(37-3)19(15-20)17-33/h10-11,15-16,18,21H,4-9,12-14,17H2,1-3H3,(H2,28,30,31,32,36)/b29-16-
InChIKeyMJLSQWGPZZMVSF-MWLSYYOVSA-N
XLogP3.58
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.64
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione with MolForge

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Related Compounds

7-methoxy-10,17,21-trimethyl-3,10,17,21,23,25,27-heptazatetracyclo[20.6.1.14,8.026,29]triaconta-2,4(30),5,7,22,24,26(29)-heptaene-16,28-dione
CID 123179770
10,17-dimethyl-7-(4-methylpiperazin-1-yl)-3,10,17,21,23,25,27-heptazatetracyclo[20.6.1.14,8.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-16,28-dione
CID 123298992
10,15-dimethyl-7-(4-methylpiperazin-1-yl)-3,10,15,19,21,23,25-heptazatetracyclo[18.6.1.14,8.024,27]octacosa-2,4(28),5,7,20(27),21,23-heptaene-14,26-dione
CID 123354662
10,15-dimethyl-3,10,15,18,20,22,24-heptazatetracyclo[17.6.1.14,8.023,26]heptacosa-2,4,6,8(27),19(26),20,22-heptaene-14,25-dione
CID 123914852
15-fluoro-18-propan-2-yl-1,3,5,7,11,18,26-heptazapentacyclo[24.2.2.12,6.112,16.09,32]dotriaconta-2,4,6(32),10,12(31),13,15-heptaene-8,25-dione
CID 123608313
6-methoxy-9,14-dimethyl-2,9,14,20,22-pentazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(25),3(26),4,6,18,21,23-heptaen-13-one
CID 71030431
26-hydroxy-9,15-dimethyl-7-(4-methylpiperazin-1-yl)-3,9,15,19,21,23,25-heptazatetracyclo[18.6.1.14,8.024,27]octacosa-1(26),2,4(28),5,7,20,22,24(27)-octaen-14-one
CID 135903148
(16R)-18-methyl-9-oxa-3,12,18,21,23,25,27-heptazapentacyclo[20.6.1.14,8.012,16.026,29]triaconta-2,4(30),5,7,22(29),23,25-heptaene-11,28-dione
CID 123438033
25-hydroxy-6,7-dimethoxy-14-methyl-9-oxa-3,14,18,20,22,24-hexazatetracyclo[17.6.1.14,8.023,26]heptacosa-1(25),2,4(27),5,7,19,21,23(26)-octaen-13-one;26-hydroxy-6,7-dimethoxy-15-methyl-9-oxa-3,15,19,21,23,25-hexazatetracyclo[18.6.1.14,8.024,27]octacosa-1(26),2,4(28),5,7,20,22,24(27)-octaen-14-one;25-hydroxy-14-methyl-7-(4-methylpiperazin-1-yl)-9-oxa-3,14,18,20,22,24-hexazatetracyclo[17.6.1.14,8.023,26]heptacosa-1(25),2,4(27),5,7,19,21,23(26)-octaen-13-one;25-hydroxy-15-methyl-7-(4-methylpiperazin-1-yl)-9-oxa-3,15,18,20,22,24-hexazatetracyclo[17.6.1.14,8.023,26]heptacosa-1(25),2,4(27),5,7,19,21,23(26)-octaen-14-one
CID 158141837
6-chloro-15,19-dimethyl-8-oxa-2,15,19,23,25,27-hexazatetracyclo[19.6.1.13,7.024,28]nonacosa-1(27),3(29),4,6,24(28),25-hexaen-14-one
CID 70862194
6-[2-(4-methoxyphenoxy)ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,20(24),21-hexaen-10-one
CID 70862245
1-methylpiperidine;1-methylpyrrolidin-2-one
CID 18416662

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione?
The IUPAC name of 7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione (CID 123431044) is 7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione.
What is the SMILES notation for 7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione?
The canonical SMILES for 7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione is COc1ccc2cc1CN(C)CCCCCCC(=O)N(C)CCCNc1ncnc3c1C(/C=N\2)C(=O)N3.
What is the InChIKey of 7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione?
The InChIKey is MJLSQWGPZZMVSF-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-33-13-7-5-4-6-9-23(35)34(2)14-8-12-28-25-24-21(27(36)32-26(24)31-18-30-25)16-29-20-10-11-22(37-3)19(15-20)17-33/h10-11,15-16,18,21H,4-9,12-14,17H2,1-3H3,(H2,28,30,31,32,36)/b29-16-.
What are the key properties of 7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione?
7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione has a molecular weight of 507.64 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-10,18-dimethyl-3,10,18,22,24,26,28-heptazatetracyclo[21.6.1.14,8.027,30]hentriaconta-2,4(31),5,7,23(30),24,26-heptaene-17,29-dione is sourced from PubChem (CID 123431044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).