25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one

C31H37N7O2 — CID 123193093

IUPAC25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one
SMILESCC1CC2CCNC(=O)C3(CC3)N3CCC(CC3)Oc3cccc(c3)Nc3cc(ccn3)-c3cnc(nc3)N2C1
InChIInChI=1S/C31H37N7O2/c1-21-15-25-6-12-33-29(39)31(9-10-31)37-13-7-26(8-14-37)40-27-4-2-3-24(17-27)36-28-16-22(5-11-32-28)23-18-34-30(35-19-23)38(25)20-21/h2-5,11,16-19,21,25-26H,6-10,12-15,20H2,1H3,(H,32,36)(H,33,39)
InChIKeyZQKOXDZAMOQEBX-UHFFFAOYSA-N
MW539.68 g/mol
LogP4.39
Rot. Bonds

About 25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one

25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one (PubChem CID 123193093) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is 25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one.

Molecular Properties

Compound Name25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one
PubChem CID123193093
Molecular FormulaC31H37N7O2
Molecular Weight539.68 g/mol
Exact Mass539.30
IUPAC Name25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one
SMILESCC1CC2CCNC(=O)C3(CC3)N3CCC(CC3)Oc3cccc(c3)Nc3cc(ccn3)-c3cnc(nc3)N2C1
InChIInChI=1S/C31H37N7O2/c1-21-15-25-6-12-33-29(39)31(9-10-31)37-13-7-26(8-14-37)40-27-4-2-3-24(17-27)36-28-16-22(5-11-32-28)23-18-34-30(35-19-23)38(25)20-21/h2-5,11,16-19,21,25-26H,6-10,12-15,20H2,1H3,(H,32,36)(H,33,39)
InChIKeyZQKOXDZAMOQEBX-UHFFFAOYSA-N
XLogP4.39
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one with MolForge

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Related Compounds

25-hydroxy-13-methylspiro[5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene-18,1'-cyclopropane]-19-one
CID 118429464
26-hydroxy-13-methylspiro[5,7,14,17,21,28,30,33-octazahexacyclo[27.2.2.214,17.12,6.18,12.024,28]heptatriaconta-1(31),2(37),3,5,8,10,12(36),29,32-nonaene-18,1'-cyclopropane]-19-one
CID 123257333
25-hydroxy-13-methyl-5,7,13,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaen-19-one
CID 126492674
32-fluoro-13-methylspiro[5,7,13,17,20,24,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8(32),9,11,25,28-nonaene-18,1'-cyclopropane]-19-one
CID 118429625
imino(5,7,14,17,20,27,29,32-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaen-25-ylimino)azanium
CID 144936801
23-(cyclopropylmethyl)-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
CID 126496786
23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118429776
29-methoxy-14,27-dioxa-2,4,6,8,17,24-hexazapentacyclo[26.3.1.13,7.19,13.017,21]tetratriaconta-1(32),3,5,7(34),9(33),10,12,28,30-nonaene-16,23-dione
CID 59375860
11-methoxy-19,22-dimethyl-5,7,14,19,22,24-hexazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8(30),9,11,23,26-nonaen-18-one
CID 143861848
1-[5-[3-(2-oxopyrrolidin-3-yl)phenyl]pyrimidin-2-yl]piperidin-4-one
CID 167839815
(1R,4S)-5-(5-bromopyrimidin-2-yl)-2-oxa-5-azabicyclo[2.2.1]heptane
CID 129322117
5-[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]-N,N-dimethylpyridin-2-amine
CID 155941686

Frequently Asked Questions

What is the IUPAC name of 25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one?
The IUPAC name of 25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one (CID 123193093) is 25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one.
What is the SMILES notation for 25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one?
The canonical SMILES for 25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one is CC1CC2CCNC(=O)C3(CC3)N3CCC(CC3)Oc3cccc(c3)Nc3cc(ccn3)-c3cnc(nc3)N2C1.
What is the InChIKey of 25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one?
The InChIKey is ZQKOXDZAMOQEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-21-15-25-6-12-33-29(39)31(9-10-31)37-13-7-26(8-14-37)40-27-4-2-3-24(17-27)36-28-16-22(5-11-32-28)23-18-34-30(35-19-23)38(25)20-21/h2-5,11,16-19,21,25-26H,6-10,12-15,20H2,1H3,(H,32,36)(H,33,39).
What are the key properties of 25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one?
25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one has a molecular weight of 539.68 g/mol, XLogP of 4.39, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methylspiro[13-oxa-5,7,17,20,27,29,32-heptazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8(35),9,11,28,31-nonaene-18,1'-cyclopropane]-19-one is sourced from PubChem (CID 123193093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).