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

C28H39N9O2 — CID 135903148

IUPAC26-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
SMILESCN1CCN(c2ccc3cc2N(C)CCCCC(=O)N(C)CCCNc2ncnc4[nH]c(O)c(c24)/C=N\3)CC1
InChIInChI=1S/C28H39N9O2/c1-34-13-15-37(16-14-34)22-9-8-20-17-23(22)35(2)11-5-4-7-24(38)36(3)12-6-10-29-26-25-21(18-30-20)28(39)33-27(25)32-19-31-26/h8-9,17-19,39H,4-7,10-16H2,1-3H3,(H2,29,31,32,33)/b30-18-
InChIKeyPNZPJKBKUHBEPX-YKQZZPSBSA-N
MW533.68 g/mol
LogP3.05
Rot. Bonds1

About 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

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 (PubChem CID 135903148) has the molecular formula C28H39N9O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name26-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
PubChem CID135903148
Molecular FormulaC28H39N9O2
Molecular Weight533.68 g/mol
Exact Mass533.32
IUPAC Name26-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
SMILESCN1CCN(c2ccc3cc2N(C)CCCCC(=O)N(C)CCCNc2ncnc4[nH]c(O)c(c24)/C=N\3)CC1
InChIInChI=1S/C28H39N9O2/c1-34-13-15-37(16-14-34)22-9-8-20-17-23(22)35(2)11-5-4-7-24(38)36(3)12-6-10-29-26-25-21(18-30-20)28(39)33-27(25)32-19-31-26/h8-9,17-19,39H,4-7,10-16H2,1-3H3,(H2,29,31,32,33)/b30-18-
InChIKeyPNZPJKBKUHBEPX-YKQZZPSBSA-N
XLogP3.05
TPSA116.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.68
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
11,27-dihydroxy-7,13,17-trimethyl-9-oxa-3,13,17,20,22,24,26-heptazatetracyclo[19.6.1.14,8.025,28]nonacosa-1(27),2,4(29),5,7,21,23,25(28)-octaen-16-one
CID 136620941
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
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
argon;carbanide;1-methylpiperidin-2-one;yttrium
CID 162062562
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
1-methylpiperidin-2-one;piperidin-2-one
CID 137374388
CID 174856842
CID 174856842
1-methylpiperidine;1-methylpyrrolidin-2-one
CID 18416662

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc3cc2N(C)CCCCC(=O)N(C)CCCNc2ncnc4[nH]c(O)c(c24)/C=N\3)CC1.
What is the InChIKey of 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?
The InChIKey is PNZPJKBKUHBEPX-YKQZZPSBSA-N. The full InChI is InChI=1S/C28H39N9O2/c1-34-13-15-37(16-14-34)22-9-8-20-17-23(22)35(2)11-5-4-7-24(38)36(3)12-6-10-29-26-25-21(18-30-20)28(39)33-27(25)32-19-31-26/h8-9,17-19,39H,4-7,10-16H2,1-3H3,(H2,29,31,32,33)/b30-18-.
What are the key properties of 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?
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 has a molecular weight of 533.68 g/mol, XLogP of 3.05, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135903148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).