17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one

C33H44N8O3 — CID 58102579

IUPAC17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one
SMILESCOc1ccc2cc1CN(C)CCCNC(=O)CN1CCN(CC1)Cc1cc(cc(N3CCOCC3)c1)Nc1nccc-2n1
InChIInChI=1S/C33H44N8O3/c1-38-9-3-7-34-32(42)24-40-12-10-39(11-13-40)22-25-18-28(21-29(19-25)41-14-16-44-17-15-41)36-33-35-8-6-30(37-33)26-4-5-31(43-2)27(20-26)23-38/h4-6,8,18-21H,3,7,9-17,22-24H2,1-2H3,(H,34,42)(H,35,36,37)
InChIKeyFXSVPDANDDZUTG-UHFFFAOYSA-N
MW600.77 g/mol
LogP2.80
Rot. Bonds2

About 17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one

17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one (PubChem CID 58102579) has the molecular formula C33H44N8O3 and a molecular weight of 600.77 g/mol. Its IUPAC name is 17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one.

Molecular Properties

Compound Name17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one
PubChem CID58102579
Molecular FormulaC33H44N8O3
Molecular Weight600.77 g/mol
Exact Mass600.35
IUPAC Name17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one
SMILESCOc1ccc2cc1CN(C)CCCNC(=O)CN1CCN(CC1)Cc1cc(cc(N3CCOCC3)c1)Nc1nccc-2n1
InChIInChI=1S/C33H44N8O3/c1-38-9-3-7-34-32(42)24-40-12-10-39(11-13-40)22-25-18-28(21-29(19-25)41-14-16-44-17-15-41)36-33-35-8-6-30(37-33)26-4-5-31(43-2)27(20-26)23-38/h4-6,8,18-21H,3,7,9-17,22-24H2,1-2H3,(H,34,42)(H,35,36,37)
InChIKeyFXSVPDANDDZUTG-UHFFFAOYSA-N
XLogP2.80
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.77
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one?
The IUPAC name of 17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one (CID 58102579) is 17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one.
What is the SMILES notation for 17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one?
The canonical SMILES for 17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one is COc1ccc2cc1CN(C)CCCNC(=O)CN1CCN(CC1)Cc1cc(cc(N3CCOCC3)c1)Nc1nccc-2n1.
What is the InChIKey of 17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one?
The InChIKey is FXSVPDANDDZUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N8O3/c1-38-9-3-7-34-32(42)24-40-12-10-39(11-13-40)22-25-18-28(21-29(19-25)41-14-16-44-17-15-41)36-33-35-8-6-30(37-33)26-4-5-31(43-2)27(20-26)23-38/h4-6,8,18-21H,3,7,9-17,22-24H2,1-2H3,(H,34,42)(H,35,36,37).
What are the key properties of 17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one?
17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one has a molecular weight of 600.77 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-20-methyl-5-morpholin-4-yl-1,8,10,20,24,27,33-heptazapentacyclo[25.2.2.13,7.19,13.114,18]tetratriaconta-3(34),4,6,9,11,13(33),14(32),15,17-nonaen-25-one is sourced from PubChem (CID 58102579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).