(11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one

C30H38N8O2 — CID 139600318

IUPAC(11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
SMILESCc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C)CC4)cc31)NC2=O
InChIInChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
InChIKeyAIQBYZOTCIQTGW-HXUWFJFHSA-N
MW542.69 g/mol
LogP3.95
Rot. Bonds2

About (11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one

(11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one (PubChem CID 139600318) has the molecular formula C30H38N8O2 and a molecular weight of 542.69 g/mol. Its IUPAC name is (11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one.

Molecular Properties

Compound Name(11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
PubChem CID139600318
Molecular FormulaC30H38N8O2
Molecular Weight542.69 g/mol
Exact Mass542.31
IUPAC Name(11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one
SMILESCc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C)CC4)cc31)NC2=O
InChIInChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
InChIKeyAIQBYZOTCIQTGW-HXUWFJFHSA-N
XLogP3.95
TPSA93.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.69
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The IUPAC name of (11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one (CID 139600318) is (11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one.
What is the SMILES notation for (11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The canonical SMILES for (11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one is Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C)CC4)cc31)NC2=O.
What is the InChIKey of (11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
The InChIKey is AIQBYZOTCIQTGW-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1.
What are the key properties of (11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one?
(11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one has a molecular weight of 542.69 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-5,11,26-trimethyl-16-[(4-methylpiperazin-1-yl)methyl]-7-oxa-4,5,13,20,22,27-hexazapentacyclo[22.3.1.02,6.013,21.014,19]octacosa-1(27),2(6),3,14(19),15,17,20,24(28),25-nonaen-23-one is sourced from PubChem (CID 139600318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).