12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one

C23H27N9O2 — CID 136630382

IUPAC12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one
SMILESCN1CCCCn2cc(cn2)Nc2ncc3nnn(c3n2)-c2ccc(cc2)OCCCCC1=O
InChIInChI=1S/C23H27N9O2/c1-30-11-3-4-12-31-16-17(14-25-31)26-23-24-15-20-22(27-23)32(29-28-20)18-7-9-19(10-8-18)34-13-5-2-6-21(30)33/h7-10,14-16H,2-6,11-13H2,1H3,(H,24,26,27)
InChIKeyFXECAWHMBRXAPI-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.95
Rot. Bonds

About 12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one

12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one (PubChem CID 136630382) has the molecular formula C23H27N9O2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one.

Molecular Properties

Compound Name12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one
PubChem CID136630382
Molecular FormulaC23H27N9O2
Molecular Weight461.53 g/mol
Exact Mass461.23
IUPAC Name12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one
SMILESCN1CCCCn2cc(cn2)Nc2ncc3nnn(c3n2)-c2ccc(cc2)OCCCCC1=O
InChIInChI=1S/C23H27N9O2/c1-30-11-3-4-12-31-16-17(14-25-31)26-23-24-15-20-22(27-23)32(29-28-20)18-7-9-19(10-8-18)34-13-5-2-6-21(30)33/h7-10,14-16H,2-6,11-13H2,1H3,(H,24,26,27)
InChIKeyFXECAWHMBRXAPI-UHFFFAOYSA-N
XLogP2.95
TPSA115.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one with MolForge

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Related Compounds

6-oxa-1,10,18,20,23,24,26-heptazapentacyclo[17.5.2.22,5.214,17.022,25]triaconta-2(30),3,5(29),14(28),15,17(27),19,21,23,25-decaen-9-one
CID 136630374
6-oxa-1,11,22,25,26,28-hexazapentacyclo[19.5.2.22,5.216,19.024,27]dotriaconta-2(32),3,5(31),16(30),17,19(29),21,23,25,27-decaen-12-one
CID 159373075
6-oxa-1,11,15,18,24,27,29,32,33,35-decazahexacyclo[26.5.2.22,5.215,18.121,26.031,34]tetraconta-2(40),3,5(39),24,26(36),28,30,32,34-nonaen-10-one
CID 137203784
7-diazenyl-23-oxa-5,9,12,13,17,30-hexazatetracyclo[22.2.2.14,8.110,13]triaconta-1(27),4,6,8(30),10(29),11,24(28),25-octaen-18-one
CID 129142693
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CID 70675785
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Frequently Asked Questions

What is the IUPAC name of 12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one?
The IUPAC name of 12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one (CID 136630382) is 12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one.
What is the SMILES notation for 12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one?
The canonical SMILES for 12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one is CN1CCCCn2cc(cn2)Nc2ncc3nnn(c3n2)-c2ccc(cc2)OCCCCC1=O.
What is the InChIKey of 12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one?
The InChIKey is FXECAWHMBRXAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N9O2/c1-30-11-3-4-12-31-16-17(14-25-31)26-23-24-15-20-22(27-23)32(29-28-20)18-7-9-19(10-8-18)34-13-5-2-6-21(30)33/h7-10,14-16H,2-6,11-13H2,1H3,(H,24,26,27).
What are the key properties of 12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one?
12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one has a molecular weight of 461.53 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-6-oxa-1,12,17,18,21,23,26,27,29-nonazapentacyclo[20.5.2.22,5.117,20.025,28]dotriaconta-2(32),3,5(31),18,20(30),22,24,26,28-nonaen-11-one is sourced from PubChem (CID 136630382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).