tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate

C24H28N8O4 — CID 169191414

IUPACtert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate
SMILESCC1COCc2cc(cc3[nH]cnc23)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1
InChIInChI=1S/C24H28N8O4/c1-13-10-35-11-14-6-15(7-16-20(14)27-12-26-16)29-19-8-17(31(5)23(34)36-24(2,3)4)21-25-9-18(22(33)28-13)32(21)30-19/h6-9,12-13H,10-11H2,1-5H3,(H,26,27)(H,28,33)(H,29,30)
InChIKeyPNJVUFYOGADPEN-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.37
Rot. Bonds1

About tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate

tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate (PubChem CID 169191414) has the molecular formula C24H28N8O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate
PubChem CID169191414
Molecular FormulaC24H28N8O4
Molecular Weight492.54 g/mol
Exact Mass492.22
IUPAC Nametert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate
SMILESCC1COCc2cc(cc3[nH]cnc23)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1
InChIInChI=1S/C24H28N8O4/c1-13-10-35-11-14-6-15(7-16-20(14)27-12-26-16)29-19-8-17(31(5)23(34)36-24(2,3)4)21-25-9-18(22(33)28-13)32(21)30-19/h6-9,12-13H,10-11H2,1-5H3,(H,26,27)(H,28,33)(H,29,30)
InChIKeyPNJVUFYOGADPEN-UHFFFAOYSA-N
XLogP3.37
TPSA138.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate with MolForge

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Related Compounds

tert-butyl N-methyl-N-[(14R)-14-methyl-16-oxo-6-(2-trimethylsilylethoxymethyl)-12-oxa-2,6,7,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl]carbamate
CID 176808029
tert-butyl N-[(14R)-14-(hydroxymethyl)-7-methyl-16-oxo-12-oxa-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate
CID 176808028
tert-butyl N-[(14R)-7,14-dimethyl-12,16-dioxo-12λ4-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17,19,21-octaen-21-yl]-N-methylcarbamate
CID 169191250
tert-butyl N-[(11R)-5-fluoro-4-methoxy-11-methyl-13-oxo-9-oxa-2,12,16,17,20-pentazatetracyclo[12.5.2.13,7.017,21]docosa-1(20),3,5,7(22),14(21),15,18-heptaen-18-yl]-N-methylcarbamate
CID 155114825
tert-butyl N-[(14R)-7,14-dimethyl-16-oxo-12-oxa-2,5,6,7,15,19,20,23-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-1(23),3,5,8,10(25),17(24),18,21-octaen-21-yl]-N-methylcarbamate;(14R)-7,14-dimethyl-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),3,5,8,10(25),17(24),18,21-octaen-16-one
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tert-butyl N-[3-chloro-1-(5-chloro-3-pyridinyl)pyrazol-4-yl]-N-methylcarbamate
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tert-butyl N-methyl-N-[(14R)-1,7,14-trimethyl-16-oxo-12-thia-2,5,6,7,15,19,23,24-octazapentacyclo[15.5.2.13,10.04,8.020,24]pentacosa-3,5,8,10(25),17,19,21-heptaen-21-yl]carbamate
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tert-butyl N-[6-(tert-butylamino)-3-iodoimidazo[1,2-b]pyridazin-8-yl]-N-(oxan-4-ylmethyl)carbamate
CID 66598583
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate (CID 169191414) is tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate is CC1COCc2cc(cc3[nH]cnc23)Nc2cc(N(C)C(=O)OC(C)(C)C)c3ncc(n3n2)C(=O)N1.
What is the InChIKey of tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate?
The InChIKey is PNJVUFYOGADPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O4/c1-13-10-35-11-14-6-15(7-16-20(14)27-12-26-16)29-19-8-17(31(5)23(34)36-24(2,3)4)21-25-9-18(22(33)28-13)32(21)30-19/h6-9,12-13H,10-11H2,1-5H3,(H,26,27)(H,28,33)(H,29,30).
What are the key properties of tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate?
tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate has a molecular weight of 492.54 g/mol, XLogP of 3.37, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(14-methyl-16-oxo-12-oxa-2,6,8,15,19,23,24-heptazapentacyclo[15.5.2.13,10.05,9.020,24]pentacosa-1(23),3(25),4,7,9,17,19,21-octaen-21-yl)carbamate is sourced from PubChem (CID 169191414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).