(10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one

C25H29N7O3 — CID 177330960

IUPAC(10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one
SMILESCNc1cc2nc3c1ncn3C(=O)N[C@@H]1CC[C@H]1OCc1cc(cc(N3CC4CCC(C3)O4)c1)N2
InChIInChI=1S/C25H29N7O3/c1-26-20-9-22-28-15-6-14(7-16(8-15)31-10-17-2-3-18(11-31)35-17)12-34-21-5-4-19(21)29-25(33)32-13-27-23(20)24(32)30-22/h6-9,13,17-19,21H,2-5,10-12H2,1H3,(H,29,33)(H2,26,28,30)/t17?,18?,19-,21-/m1/s1
InChIKeyHDIGVLVAYWCEME-SDVBZNEUSA-N
MW475.55 g/mol
LogP3.20
Rot. Bonds2

About (10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one

(10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one (PubChem CID 177330960) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is (10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one.

Molecular Properties

Compound Name(10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one
PubChem CID177330960
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name(10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one
SMILESCNc1cc2nc3c1ncn3C(=O)N[C@@H]1CC[C@H]1OCc1cc(cc(N3CC4CCC(C3)O4)c1)N2
InChIInChI=1S/C25H29N7O3/c1-26-20-9-22-28-15-6-14(7-16(8-15)31-10-17-2-3-18(11-31)35-17)12-34-21-5-4-19(21)29-25(33)32-13-27-23(20)24(32)30-22/h6-9,13,17-19,21H,2-5,10-12H2,1H3,(H,29,33)(H2,26,28,30)/t17?,18?,19-,21-/m1/s1
InChIKeyHDIGVLVAYWCEME-SDVBZNEUSA-N
XLogP3.20
TPSA105.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one?
The IUPAC name of (10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one (CID 177330960) is (10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one.
What is the SMILES notation for (10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one?
The canonical SMILES for (10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one is CNc1cc2nc3c1ncn3C(=O)N[C@@H]1CC[C@H]1OCc1cc(cc(N3CC4CCC(C3)O4)c1)N2.
What is the InChIKey of (10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one?
The InChIKey is HDIGVLVAYWCEME-SDVBZNEUSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-26-20-9-22-28-15-6-14(7-16(8-15)31-10-17-2-3-18(11-31)35-17)12-34-21-5-4-19(21)29-25(33)32-13-27-23(20)24(32)30-22/h6-9,13,17-19,21H,2-5,10-12H2,1H3,(H,29,33)(H2,26,28,30)/t17?,18?,19-,21-/m1/s1.
What are the key properties of (10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one?
(10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one has a molecular weight of 475.55 g/mol, XLogP of 3.20, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R)-20-(methylamino)-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-9-oxa-2,14,16,18,22-pentazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(22),3,5,7(24),17,19(23),20-heptaen-15-one is sourced from PubChem (CID 177330960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).