11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one

C29H37ClN8O2 — CID 11577729

IUPAC11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one
SMILESCN1CCN(CCN2CCC(=O)NCCOc3ccc(Cl)cc3Nc3nccc(n3)Nc3ccc(cc3)C2)CC1
InChIInChI=1S/C29H37ClN8O2/c1-36-13-15-37(16-14-36)17-18-38-12-9-28(39)31-11-19-40-26-7-4-23(30)20-25(26)34-29-32-10-8-27(35-29)33-24-5-2-22(21-38)3-6-24/h2-8,10,20H,9,11-19,21H2,1H3,(H,31,39)(H2,32,33,34,35)
InChIKeyOXIJDQZQFAEMEH-UHFFFAOYSA-N
MW565.12 g/mol
LogP3.57
Rot. Bonds3

About 11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one

11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one (PubChem CID 11577729) has the molecular formula C29H37ClN8O2 and a molecular weight of 565.12 g/mol. Its IUPAC name is 11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one.

Molecular Properties

Compound Name11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one
PubChem CID11577729
Molecular FormulaC29H37ClN8O2
Molecular Weight565.12 g/mol
Exact Mass564.27
IUPAC Name11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one
SMILESCN1CCN(CCN2CCC(=O)NCCOc3ccc(Cl)cc3Nc3nccc(n3)Nc3ccc(cc3)C2)CC1
InChIInChI=1S/C29H37ClN8O2/c1-36-13-15-37(16-14-36)17-18-38-12-9-28(39)31-11-19-40-26-7-4-23(30)20-25(26)34-29-32-10-8-27(35-29)33-24-5-2-22(21-38)3-6-24/h2-8,10,20H,9,11-19,21H2,1H3,(H,31,39)(H2,32,33,34,35)
InChIKeyOXIJDQZQFAEMEH-UHFFFAOYSA-N
XLogP3.57
TPSA97.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.12
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one with MolForge

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Related Compounds

11-chloro-23-ethyl-15-oxa-2,6,8,19,23,30-hexazatetracyclo[23.2.2.13,7.09,14]triaconta-1(27),3(30),4,6,9(14),10,12,25,28-nonaen-20-one
CID 11663010
16-(iodomethyl)-18-oxa-1,7,11,13,22,26,33-heptazapentacyclo[24.2.2.23,6.214,17.18,12]pentatriaconta-3(35),4,6(34),8(33),9,11,14,16,31-nonaen-23-one
CID 89429431
17-chloro-19-oxa-1,8,12,14,23,27,34-heptazapentacyclo[25.2.2.215,18.13,7.19,13]pentatriaconta-3(35),4,6,9(34),10,12,15,17,32-nonaen-24-one
CID 59375806
24-chloro-12-methoxy-21-methyl-14-oxa-2,4,6,8,17,21-hexazatetracyclo[21.3.1.13,7.19,13]nonacosa-1(27),3(29),4,6,9(28),10,12,23,25-nonaen-18-one
CID 11670241
4-chloro-18-methoxy-20-oxa-1,8,12,14,23,32-hexazapentacyclo[24.2.2.13,7.19,13.115,19]tritriaconta-3,5,7(33),9(32),10,12,15(31),16,18-nonaen-24-one
CID 66694067
6-chloro-12-[(1-methylimidazol-2-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073541
16-chloro-8-(pyridin-2-ylmethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
CID 154566195
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 46286909
6-chloro-12-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
CID 133073599
7-chloro-11,17-dioxa-2,4,20,22-tetrazatricyclo[16.3.1.05,10]docosa-1(21),5(10),6,8,18(22),19-hexaen-3-one
CID 11348631
24-chloro-15-methyl-17-oxo-22-oxa-2,4,8,15,18,29-hexazatetracyclo[21.2.2.13,7.19,13]nonacosa-1(25),3,5,7(29),9,11,13(28),23,26-nonaene-6-carbonitrile
CID 66679321
8-chloro-2-[(4-methylpiperazin-1-yl)methyl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 135867984

Frequently Asked Questions

What is the IUPAC name of 11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one?
The IUPAC name of 11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one (CID 11577729) is 11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one.
What is the SMILES notation for 11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one?
The canonical SMILES for 11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one is CN1CCN(CCN2CCC(=O)NCCOc3ccc(Cl)cc3Nc3nccc(n3)Nc3ccc(cc3)C2)CC1.
What is the InChIKey of 11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one?
The InChIKey is OXIJDQZQFAEMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN8O2/c1-36-13-15-37(16-14-36)17-18-38-12-9-28(39)31-11-19-40-26-7-4-23(30)20-25(26)34-29-32-10-8-27(35-29)33-24-5-2-22(21-38)3-6-24/h2-8,10,20H,9,11-19,21H2,1H3,(H,31,39)(H2,32,33,34,35).
What are the key properties of 11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one?
11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one has a molecular weight of 565.12 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-22-[2-(4-methylpiperazin-1-yl)ethyl]-15-oxa-2,6,8,18,22,29-hexazatetracyclo[22.2.2.13,7.09,14]nonacosa-1(26),3(29),4,6,9(14),10,12,24,27-nonaen-19-one is sourced from PubChem (CID 11577729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).