(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one

C20H22N8O2 — CID 155114762

IUPAC(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one
SMILESCNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1cc(c3nn(C)cc3c1)N2
InChIInChI=1S/C20H22N8O2/c1-11-9-30-10-12-4-13-8-27(3)26-18(13)14(5-12)24-17-6-15(21-2)19-22-7-16(20(29)23-11)28(19)25-17/h4-8,11,21H,9-10H2,1-3H3,(H,23,29)(H,24,25)/t11-/m1/s1
InChIKeyCETHJKANXCFKRP-LLVKDONJSA-N
MW406.45 g/mol
LogP2.05
Rot. Bonds1

About (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one

(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one (PubChem CID 155114762) has the molecular formula C20H22N8O2 and a molecular weight of 406.45 g/mol. Its IUPAC name is (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one.

Molecular Properties

Compound Name(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one
PubChem CID155114762
Molecular FormulaC20H22N8O2
Molecular Weight406.45 g/mol
Exact Mass406.19
IUPAC Name(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one
SMILESCNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1cc(c3nn(C)cc3c1)N2
InChIInChI=1S/C20H22N8O2/c1-11-9-30-10-12-4-13-8-27(3)26-18(13)14(5-12)24-17-6-15(21-2)19-22-7-16(20(29)23-11)28(19)25-17/h4-8,11,21H,9-10H2,1-3H3,(H,23,29)(H,24,25)/t11-/m1/s1
InChIKeyCETHJKANXCFKRP-LLVKDONJSA-N
XLogP2.05
TPSA110.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one?
The IUPAC name of (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one (CID 155114762) is (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one.
What is the SMILES notation for (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one?
The canonical SMILES for (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one is CNc1cc2nn3c(cnc13)C(=O)N[C@H](C)COCc1cc(c3nn(C)cc3c1)N2.
What is the InChIKey of (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one?
The InChIKey is CETHJKANXCFKRP-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22N8O2/c1-11-9-30-10-12-4-13-8-27(3)26-18(13)14(5-12)24-17-6-15(21-2)19-22-7-16(20(29)23-11)28(19)25-17/h4-8,11,21H,9-10H2,1-3H3,(H,23,29)(H,24,25)/t11-/m1/s1.
What are the key properties of (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one?
(14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one has a molecular weight of 406.45 g/mol, XLogP of 2.05, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-6,14-dimethyl-21-(methylamino)-12-oxa-2,5,6,15,19,23,24-heptazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-16-one is sourced from PubChem (CID 155114762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).