15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one

C27H34N6O2 — CID 59375885

IUPAC15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one
SMILESCN1CCCC(=O)NCCCCCOc2ccc(cc2)Nc2cc(ncn2)Nc2cccc(c2)C1
InChIInChI=1S/C27H34N6O2/c1-33-15-6-9-27(34)28-14-3-2-4-16-35-24-12-10-22(11-13-24)31-25-18-26(30-20-29-25)32-23-8-5-7-21(17-23)19-33/h5,7-8,10-13,17-18,20H,2-4,6,9,14-16,19H2,1H3,(H,28,34)(H2,29,30,31,32)
InChIKeyBCBDQHQQQVWDNM-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.85
Rot. Bonds

About 15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one

15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one (PubChem CID 59375885) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one.

Molecular Properties

Compound Name15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one
PubChem CID59375885
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one
SMILESCN1CCCC(=O)NCCCCCOc2ccc(cc2)Nc2cc(ncn2)Nc2cccc(c2)C1
InChIInChI=1S/C27H34N6O2/c1-33-15-6-9-27(34)28-14-3-2-4-16-35-24-12-10-22(11-13-24)31-25-18-26(30-20-29-25)32-23-8-5-7-21(17-23)19-33/h5,7-8,10-13,17-18,20H,2-4,6,9,14-16,19H2,1H3,(H,28,34)(H2,29,30,31,32)
InChIKeyBCBDQHQQQVWDNM-UHFFFAOYSA-N
XLogP4.85
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one with MolForge

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Related Compounds

15-ethyl-25-oxa-2,4,6,8,15,20-hexazatetracyclo[24.2.2.13,7.19,13]dotriaconta-1(28),3(32),4,6,9,11,13(31),26,29-nonaen-19-one
CID 59375917
21-ethyl-1,8,10,12,14,21,24,27-octazapentacyclo[25.2.2.13,7.19,13.115,19]tetratriaconta-3(34),4,6,9(33),10,12,15,17,19(32)-nonaen-25-one
CID 59375827
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
3-(16,19-dioxo-14,26-dioxa-2,4,6,8,17,20-hexazatetracyclo[25.3.1.13,7.19,13]tritriaconta-1(31),3(33),4,6,9(32),10,12,27,29-nonaen-18-yl)propanamide
CID 59375919
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
24-chloro-12-methoxy-21-methyl-14-oxa-2,4,6,8,21-pentazatetracyclo[21.3.1.13,7.19,13]nonacosa-1(27),3(29),4,6,9(28),10,12,23,25-nonaen-18-one
CID 159145103
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
24-ethyl-2,4,6,8,15,21,24-heptazapentacyclo[24.3.1.13,7.19,13.015,19]dotriaconta-1(29),3(32),4,6,9,11,13(31),26(30),27-nonaen-20-one;methane
CID 159103116
2,5-diazabicyclo[10.3.1]hexadeca-1(15),12(16),13-trien-4-one
CID 175769649
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
24-methyl-1,10,12,14,22,25,28-heptazapentacyclo[26.2.2.13,7.19,13.115,19]pentatriaconta-3,5,7(35),9(34),10,12,15,17,19(33)-nonaene-23,26-dione
CID 160713796
13,16-dimethyl-8-oxa-2,13,16,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-12-one
CID 59442241

Frequently Asked Questions

What is the IUPAC name of 15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one?
The IUPAC name of 15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one (CID 59375885) is 15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one.
What is the SMILES notation for 15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one?
The canonical SMILES for 15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one is CN1CCCC(=O)NCCCCCOc2ccc(cc2)Nc2cc(ncn2)Nc2cccc(c2)C1.
What is the InChIKey of 15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one?
The InChIKey is BCBDQHQQQVWDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-33-15-6-9-27(34)28-14-3-2-4-16-35-24-12-10-22(11-13-24)31-25-18-26(30-20-29-25)32-23-8-5-7-21(17-23)19-33/h5,7-8,10-13,17-18,20H,2-4,6,9,14-16,19H2,1H3,(H,28,34)(H2,29,30,31,32).
What are the key properties of 15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one?
15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one has a molecular weight of 474.61 g/mol, XLogP of 4.85, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-methyl-26-oxa-2,4,6,8,15,20-hexazatetracyclo[25.2.2.13,7.19,13]tritriaconta-1(29),3(33),4,6,9,11,13(32),27,30-nonaen-19-one is sourced from PubChem (CID 59375885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).