tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate

C25H30N8O4 — CID 155114758

IUPACtert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate
SMILESC[C@@H]1COCc2cc(c3nn(C)cc3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1
InChIInChI=1S/C25H30N8O4/c1-14-12-36-13-15-7-16-11-31(5)30-21(16)17(8-15)28-20-9-18(32(6)24(35)37-25(2,3)4)22-26-10-19(23(34)27-14)33(22)29-20/h7-11,14H,12-13H2,1-6H3,(H,27,34)(H,28,29)/t14-/m1/s1
InChIKeyQJAXNXNNUVHIAV-CQSZACIVSA-N
MW506.57 g/mol
LogP3.38
Rot. Bonds1

About tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate

tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate (PubChem CID 155114758) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate
PubChem CID155114758
Molecular FormulaC25H30N8O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC Nametert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate
SMILESC[C@@H]1COCc2cc(c3nn(C)cc3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1
InChIInChI=1S/C25H30N8O4/c1-14-12-36-13-15-7-16-11-31(5)30-21(16)17(8-15)28-20-9-18(32(6)24(35)37-25(2,3)4)22-26-10-19(23(34)27-14)33(22)29-20/h7-11,14H,12-13H2,1-6H3,(H,27,34)(H,28,29)/t14-/m1/s1
InChIKeyQJAXNXNNUVHIAV-CQSZACIVSA-N
XLogP3.38
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate (CID 155114758) is tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate is C[C@@H]1COCc2cc(c3nn(C)cc3c2)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1.
What is the InChIKey of tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate?
The InChIKey is QJAXNXNNUVHIAV-CQSZACIVSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-14-12-36-13-15-7-16-11-31(5)30-21(16)17(8-15)28-20-9-18(32(6)24(35)37-25(2,3)4)22-26-10-19(23(34)27-14)33(22)29-20/h7-11,14H,12-13H2,1-6H3,(H,27,34)(H,28,29)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate?
tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate has a molecular weight of 506.57 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(14R)-6,14-dimethyl-16-oxo-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-21-yl]-N-methylcarbamate is sourced from PubChem (CID 155114758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).