15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one

C26H33N7O3 — CID 143861763

IUPAC15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one
SMILESCOc1ccc2cc1CNC(CCO)C(=O)N(C)CCCN(C)c1ccc(cn1)-c1ccnc(n1)N2
InChIInChI=1S/C26H33N7O3/c1-32-12-4-13-33(2)25(35)22(10-14-34)28-17-19-15-20(6-7-23(19)36-3)30-26-27-11-9-21(31-26)18-5-8-24(32)29-16-18/h5-9,11,15-16,22,28,34H,4,10,12-14,17H2,1-3H3,(H,27,30,31)
InChIKeyBNCHARDIIQARNQ-UHFFFAOYSA-N
MW491.60 g/mol
LogP2.43
Rot. Bonds3

About 15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one

15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one (PubChem CID 143861763) has the molecular formula C26H33N7O3 and a molecular weight of 491.60 g/mol. Its IUPAC name is 15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one.

Molecular Properties

Compound Name15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one
PubChem CID143861763
Molecular FormulaC26H33N7O3
Molecular Weight491.60 g/mol
Exact Mass491.26
IUPAC Name15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one
SMILESCOc1ccc2cc1CNC(CCO)C(=O)N(C)CCCN(C)c1ccc(cn1)-c1ccnc(n1)N2
InChIInChI=1S/C26H33N7O3/c1-32-12-4-13-33(2)25(35)22(10-14-34)28-17-19-15-20(6-7-23(19)36-3)30-26-27-11-9-21(31-26)18-5-8-24(32)29-16-18/h5-9,11,15-16,22,28,34H,4,10,12-14,17H2,1-3H3,(H,27,30,31)
InChIKeyBNCHARDIIQARNQ-UHFFFAOYSA-N
XLogP2.43
TPSA115.74 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one with MolForge

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Related Compounds

4-methoxy-18,21-dimethyl-1,8,10,16,18,21,32-heptazapentacyclo[22.3.2.214,17.13,7.19,13]tritriaconta-3,5,7(33),9,11,13(32),14,16,24,30-decaen-22-one
CID 143861815
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
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
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-13,19-dione
CID 118428093
20,24-dimethyl-5,7,17,20,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-14-ol
CID 134238397
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-nonaen-18-one
CID 118428100
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
methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate
CID 135208276
(15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one
CID 70804640
5,17-dimethoxy-20-methyl-1,8,10,20,27,33-hexazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaene
CID 143861764
5,17-dimethoxy-20-methyl-1,8,10,20,32-pentazapentacyclo[24.2.2.13,7.19,13.114,18]tritriaconta-3(33),4,6,9,11,13(32),14(31),15,17-nonaen-25-one
CID 58102769
4-[2-[(20,24-dimethyl-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl)methoxy]ethyl]morpholine
CID 134238415

Frequently Asked Questions

What is the IUPAC name of 15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one?
The IUPAC name of 15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one (CID 143861763) is 15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one.
What is the SMILES notation for 15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one?
The canonical SMILES for 15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one is COc1ccc2cc1CNC(CCO)C(=O)N(C)CCCN(C)c1ccc(cn1)-c1ccnc(n1)N2.
What is the InChIKey of 15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one?
The InChIKey is BNCHARDIIQARNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O3/c1-32-12-4-13-33(2)25(35)22(10-14-34)28-17-19-15-20(6-7-23(19)36-3)30-26-27-11-9-21(31-26)18-5-8-24(32)29-16-18/h5-9,11,15-16,22,28,34H,4,10,12-14,17H2,1-3H3,(H,27,30,31).
What are the key properties of 15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one?
15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one has a molecular weight of 491.60 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2-hydroxyethyl)-11-methoxy-17,21-dimethyl-5,7,14,17,21,23,28-heptazatetracyclo[20.2.2.12,6.18,12]octacosa-1(24),2(28),3,5,8(27),9,11,22,25-nonaen-16-one is sourced from PubChem (CID 143861763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).