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

C30H43N9O2 — CID 123298992

IUPAC10,17-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
SMILESCN1CCN(c2ccc3cc2CN(C)CCCCCC(=O)N(C)CCCNc2ncnc4c2C(/C=N/3)C(=O)N4)CC1
InChIInChI=1S/C30H43N9O2/c1-36-14-16-39(17-15-36)25-10-9-23-18-22(25)20-37(2)12-6-4-5-8-26(40)38(3)13-7-11-31-28-27-24(19-32-23)30(41)35-29(27)34-21-33-28/h9-10,18-19,21,24H,4-8,11-17,20H2,1-3H3,(H2,31,33,34,35,41)/b32-19+
InChIKeyVLJPZQCNKCSDSM-BIZUNTBRSA-N
MW561.74 g/mol
LogP2.93
Rot. Bonds1

About 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

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 (PubChem CID 123298992) has the molecular formula C30H43N9O2 and a molecular weight of 561.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,17-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
PubChem CID123298992
Molecular FormulaC30H43N9O2
Molecular Weight561.74 g/mol
Exact Mass561.35
IUPAC Name10,17-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
SMILESCN1CCN(c2ccc3cc2CN(C)CCCCCC(=O)N(C)CCCNc2ncnc4c2C(/C=N/3)C(=O)N4)CC1
InChIInChI=1S/C30H43N9O2/c1-36-14-16-39(17-15-36)25-10-9-23-18-22(25)20-37(2)12-6-4-5-8-26(40)38(3)13-7-11-31-28-27-24(19-32-23)30(41)35-29(27)34-21-33-28/h9-10,18-19,21,24H,4-8,11-17,20H2,1-3H3,(H2,31,33,34,35,41)/b32-19+
InChIKeyVLJPZQCNKCSDSM-BIZUNTBRSA-N
XLogP2.93
TPSA109.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.74
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
10,15-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
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
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
(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
15-chloro-17-oxa-1,3,5,7,11,20,23-heptazapentacyclo[21.2.2.12,6.112,16.09,29]nonacosa-2,4,6(29),10,12(28),13,15-heptaene-8,19-dione
CID 123541073
25-hydroxy-15-methyl-7-morpholin-4-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 135903147
1-methylpiperidine;1-methylpyrrolidin-2-one
CID 18416662

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc3cc2CN(C)CCCCCC(=O)N(C)CCCNc2ncnc4c2C(/C=N/3)C(=O)N4)CC1.
What is the InChIKey of 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?
The InChIKey is VLJPZQCNKCSDSM-BIZUNTBRSA-N. The full InChI is InChI=1S/C30H43N9O2/c1-36-14-16-39(17-15-36)25-10-9-23-18-22(25)20-37(2)12-6-4-5-8-26(40)38(3)13-7-11-31-28-27-24(19-32-23)30(41)35-29(27)34-21-33-28/h9-10,18-19,21,24H,4-8,11-17,20H2,1-3H3,(H2,31,33,34,35,41)/b32-19+.
What are the key properties of 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?
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 has a molecular weight of 561.74 g/mol, XLogP of 2.93, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123298992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).