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

C31H38N8O2 — CID 118429464

IUPAC25-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
SMILESCC1c2cccc(c2)Nc2cc(ccn2)-c2cnc(nc2)N2CC(O)CC2CCNC(=O)C2(CC2)N2CCN1CC2
InChIInChI=1S/C31H38N8O2/c1-21-22-3-2-4-25(15-22)36-28-16-23(5-9-32-28)24-18-34-30(35-19-24)39-20-27(40)17-26(39)6-10-33-29(41)31(7-8-31)38-13-11-37(21)12-14-38/h2-5,9,15-16,18-19,21,26-27,40H,6-8,10-14,17,20H2,1H3,(H,32,36)(H,33,41)
InChIKeyRWPNYGJQDQHFHO-UHFFFAOYSA-N
MW554.70 g/mol
LogP2.95
Rot. Bonds

About 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

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 (PubChem CID 118429464) has the molecular formula C31H38N8O2 and a molecular weight of 554.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name25-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
PubChem CID118429464
Molecular FormulaC31H38N8O2
Molecular Weight554.70 g/mol
Exact Mass554.31
IUPAC Name25-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
SMILESCC1c2cccc(c2)Nc2cc(ccn2)-c2cnc(nc2)N2CC(O)CC2CCNC(=O)C2(CC2)N2CCN1CC2
InChIInChI=1S/C31H38N8O2/c1-21-22-3-2-4-25(15-22)36-28-16-23(5-9-32-28)24-18-34-30(35-19-24)39-20-27(40)17-26(39)6-10-33-29(41)31(7-8-31)38-13-11-37(21)12-14-38/h2-5,9,15-16,18-19,21,26-27,40H,6-8,10-14,17,20H2,1H3,(H,32,36)(H,33,41)
InChIKeyRWPNYGJQDQHFHO-UHFFFAOYSA-N
XLogP2.95
TPSA109.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-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
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
1-[5-[3-(2-oxopyrrolidin-3-yl)phenyl]pyrimidin-2-yl]piperidin-4-one
CID 167839815
17-hydroxy-2,4,6,8,15,21-hexazapentacyclo[21.3.1.13,7.19,13.015,19]nonacosa-1(26),3(29),4,6,9,11,13(28),23(27),24-nonaene-14,20-dione
CID 59375727
16-methyl-5,7,14,17,20,24,26,33-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 118427717
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
3,3-dimethyl-4-[(1R,2S)-2-pyridin-3-ylcyclopropanecarbonyl]piperazin-2-one
CID 96515108
(3S,5R)-5-(3-fluorophenyl)-1-(4-methoxypyrimidin-2-yl)pyrrolidin-3-ol
CID 100710239
(3R,5R)-5-(3-fluorophenyl)-1-(2-morpholin-4-ylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129350743
(4R)-10-ethyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-trien-4-ol
CID 146477550

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1c2cccc(c2)Nc2cc(ccn2)-c2cnc(nc2)N2CC(O)CC2CCNC(=O)C2(CC2)N2CCN1CC2.
What is the InChIKey of 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?
The InChIKey is RWPNYGJQDQHFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O2/c1-21-22-3-2-4-25(15-22)36-28-16-23(5-9-32-28)24-18-34-30(35-19-24)39-20-27(40)17-26(39)6-10-33-29(41)31(7-8-31)38-13-11-37(21)12-14-38/h2-5,9,15-16,18-19,21,26-27,40H,6-8,10-14,17,20H2,1H3,(H,32,36)(H,33,41).
What are the key properties of 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?
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 has a molecular weight of 554.70 g/mol, XLogP of 2.95, 0 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118429464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).