(10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one

C21H25N9O3 — CID 177331675

IUPAC(10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one
SMILESCNc1nc2nc3c1ncn3C(=O)N[C@@H]1CC[C@H]1OCc1cc(nc(N3CCOCC3)c1)N2
InChIInChI=1S/C21H25N9O3/c1-22-18-17-19-28-20(27-18)26-15-8-12(9-16(25-15)29-4-6-32-7-5-29)10-33-14-3-2-13(14)24-21(31)30(19)11-23-17/h8-9,11,13-14H,2-7,10H2,1H3,(H,24,31)(H2,22,25,26,27,28)/t13-,14-/m1/s1
InChIKeyZPZJNNOEEPIUKB-ZIAGYGMSSA-N
MW451.49 g/mol
LogP1.46
Rot. Bonds2

About (10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one

(10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one (PubChem CID 177331675) has the molecular formula C21H25N9O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is (10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one.

Molecular Properties

Compound Name(10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one
PubChem CID177331675
Molecular FormulaC21H25N9O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name(10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one
SMILESCNc1nc2nc3c1ncn3C(=O)N[C@@H]1CC[C@H]1OCc1cc(nc(N3CCOCC3)c1)N2
InChIInChI=1S/C21H25N9O3/c1-22-18-17-19-28-20(27-18)26-15-8-12(9-16(25-15)29-4-6-32-7-5-29)10-33-14-3-2-13(14)24-21(31)30(19)11-23-17/h8-9,11,13-14H,2-7,10H2,1H3,(H,24,31)(H2,22,25,26,27,28)/t13-,14-/m1/s1
InChIKeyZPZJNNOEEPIUKB-ZIAGYGMSSA-N
XLogP1.46
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one?
The IUPAC name of (10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one (CID 177331675) is (10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one.
What is the SMILES notation for (10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one?
The canonical SMILES for (10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one is CNc1nc2nc3c1ncn3C(=O)N[C@@H]1CC[C@H]1OCc1cc(nc(N3CCOCC3)c1)N2.
What is the InChIKey of (10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one?
The InChIKey is ZPZJNNOEEPIUKB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H25N9O3/c1-22-18-17-19-28-20(27-18)26-15-8-12(9-16(25-15)29-4-6-32-7-5-29)10-33-14-3-2-13(14)24-21(31)30(19)11-23-17/h8-9,11,13-14H,2-7,10H2,1H3,(H,24,31)(H2,22,25,26,27,28)/t13-,14-/m1/s1.
What are the key properties of (10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one?
(10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one has a molecular weight of 451.49 g/mol, XLogP of 1.46, 2 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,13R)-20-(methylamino)-5-morpholin-4-yl-9-oxa-2,4,14,16,18,21,22-heptazapentacyclo[14.5.2.13,7.010,13.019,23]tetracosa-1(21),3,5,7(24),17,19,22-heptaen-15-one is sourced from PubChem (CID 177331675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).