23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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

C31H39N7O2 — CID 146927022

IUPAC23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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
SMILESO=C1CCCN(CC2CCCO2)Cc2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC2)C1
InChIInChI=1S/C31H39N7O2/c39-28-6-2-12-38(23-29-7-3-17-40-29)21-27-9-8-25(19-33-27)30-10-11-32-31(35-30)34-26-5-1-4-24(18-26)20-36-13-15-37(22-28)16-14-36/h1,4-5,8-11,18-19,29H,2-3,6-7,12-17,20-23H2,(H,32,34,35)
InChIKeyAEGVJAJZGHPHRK-UHFFFAOYSA-N
MW541.70 g/mol
LogP3.74
Rot. Bonds2

About 23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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

23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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 (PubChem CID 146927022) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is 23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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.

Molecular Properties

Compound Name23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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
PubChem CID146927022
Molecular FormulaC31H39N7O2
Molecular Weight541.70 g/mol
Exact Mass541.32
IUPAC Name23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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
SMILESO=C1CCCN(CC2CCCO2)Cc2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC2)C1
InChIInChI=1S/C31H39N7O2/c39-28-6-2-12-38(23-29-7-3-17-40-29)21-27-9-8-25(19-33-27)30-10-11-32-31(35-30)34-26-5-1-4-24(18-26)20-36-13-15-37(22-28)16-14-36/h1,4-5,8-11,18-19,29H,2-3,6-7,12-17,20-23H2,(H,32,34,35)
InChIKeyAEGVJAJZGHPHRK-UHFFFAOYSA-N
XLogP3.74
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.70
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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 with MolForge

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Related Compounds

23-methylsulfonyl-5,7,14,17,20,23,26,33-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 118427949
5,7,14,17,20,27,29,36-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
CID 134238353
20,24-dimethyl-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-nonaene
CID 123266067
benzyl 20,24-dimethyl-19-oxo-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-nonaene-16-carboxylate
CID 118427993
11-[4-(cyclopropylmethyl)piperazin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
CID 118930341
2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-8-[[(2R)-oxolan-2-yl]methyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one;molecular hydrogen
CID 162209513
1-(oxolan-2-ylmethyl)-1,4-diazocan-5-one
CID 117015418
4,4-dimethyl-1-(oxolan-2-ylmethyl)piperidin-3-one
CID 117025156
6-methyl-9,11,17,19,23,26,34-heptazapentacyclo[24.3.2.215,18.14,8.110,14]pentatriaconta-4(35),5,7,10,12,14(34),15,17,32-nonaen-24-one
CID 123634948
2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163482
(16Z)-14-(2-piperidin-4-yloxyethyl)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaene
CID 171081343
8-[[(2S)-oxolan-2-yl]methyl]-2-[4-(1H-1,2,4-triazol-5-yl)phenyl]-5,7-dihydropyrazino[2,3-b]pyrazin-6-one
CID 46214722

Frequently Asked Questions

What is the IUPAC name of 23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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?
The IUPAC name of 23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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 146927022) is 23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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.
What is the SMILES notation for 23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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?
The canonical SMILES for 23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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 is O=C1CCCN(CC2CCCO2)Cc2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC2)C1.
What is the InChIKey of 23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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?
The InChIKey is AEGVJAJZGHPHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O2/c39-28-6-2-12-38(23-29-7-3-17-40-29)21-27-9-8-25(19-33-27)30-10-11-32-31(35-30)34-26-5-1-4-24(18-26)20-36-13-15-37(22-28)16-14-36/h1,4-5,8-11,18-19,29H,2-3,6-7,12-17,20-23H2,(H,32,34,35).
What are the key properties of 23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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?
23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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 has a molecular weight of 541.70 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[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 is sourced from PubChem (CID 146927022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).