(13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one

C20H23N9O2 — CID 176808025

IUPAC(13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@H](C)[C@H](C)OCc1cc(c3c(c1)nnn3C)N2
InChIInChI=1S/C20H23N9O2/c1-10-11(2)31-9-12-5-14(18-15(6-12)26-27-28(18)4)24-16-7-17(21-3)29-19(25-16)13(8-22-29)20(30)23-10/h5-8,10-11,21H,9H2,1-4H3,(H,23,30)(H,24,25)/t10-,11+/m1/s1
InChIKeyJHDHOXGNUGULQG-MNOVXSKESA-N
MW421.47 g/mol
LogP1.83
Rot. Bonds1

About (13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one

(13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one (PubChem CID 176808025) has the molecular formula C20H23N9O2 and a molecular weight of 421.47 g/mol. Its IUPAC name is (13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one.

Molecular Properties

Compound Name(13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one
PubChem CID176808025
Molecular FormulaC20H23N9O2
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name(13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one
SMILESCNc1cc2nc3c(cnn13)C(=O)N[C@H](C)[C@H](C)OCc1cc(c3c(c1)nnn3C)N2
InChIInChI=1S/C20H23N9O2/c1-10-11(2)31-9-12-5-14(18-15(6-12)26-27-28(18)4)24-16-7-17(21-3)29-19(25-16)13(8-22-29)20(30)23-10/h5-8,10-11,21H,9H2,1-4H3,(H,23,30)(H,24,25)/t10-,11+/m1/s1
InChIKeyJHDHOXGNUGULQG-MNOVXSKESA-N
XLogP1.83
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one?
The IUPAC name of (13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one (CID 176808025) is (13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one.
What is the SMILES notation for (13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one?
The canonical SMILES for (13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one is CNc1cc2nc3c(cnn13)C(=O)N[C@H](C)[C@H](C)OCc1cc(c3c(c1)nnn3C)N2.
What is the InChIKey of (13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one?
The InChIKey is JHDHOXGNUGULQG-MNOVXSKESA-N. The full InChI is InChI=1S/C20H23N9O2/c1-10-11(2)31-9-12-5-14(18-15(6-12)26-27-28(18)4)24-16-7-17(21-3)29-19(25-16)13(8-22-29)20(30)23-10/h5-8,10-11,21H,9H2,1-4H3,(H,23,30)(H,24,25)/t10-,11+/m1/s1.
What are the key properties of (13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one?
(13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one has a molecular weight of 421.47 g/mol, XLogP of 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (13S,14R)-5,13,14-trimethyl-21-(methylamino)-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4(8),6,9,17(24),18,21-octaen-16-one is sourced from PubChem (CID 176808025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).