N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide

C27H30N4O5 — CID 71161815

IUPACN-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3Oc3c(C)ncc(CO)c3C2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H30N4O5/c1-16-23-21(18(15-32)13-29-16)22(24(33)30-27(2,3)4)31(14-17-8-10-19(35-5)11-9-17)26(34)20-7-6-12-28-25(20)36-23/h6-13,22,32H,14-15H2,1-5H3,(H,30,33)
InChIKeyAZIWFBPSNKMLGA-UHFFFAOYSA-N
MW490.56 g/mol
LogP3.69
Rot. Bonds5

About N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide

N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide (PubChem CID 71161815) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide
PubChem CID71161815
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC NameN-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide
SMILESCOc1ccc(CN2C(=O)c3cccnc3Oc3c(C)ncc(CO)c3C2C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C27H30N4O5/c1-16-23-21(18(15-32)13-29-16)22(24(33)30-27(2,3)4)31(14-17-8-10-19(35-5)11-9-17)26(34)20-7-6-12-28-25(20)36-23/h6-13,22,32H,14-15H2,1-5H3,(H,30,33)
InChIKeyAZIWFBPSNKMLGA-UHFFFAOYSA-N
XLogP3.69
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide with MolForge

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Related Compounds

N-tert-butyl-1-(hydroxymethyl)-11-[(4-methoxyphenyl)methyl]-4-methyl-8-nitro-10-oxo-12H-pyrido[3,4-b][1,5]benzoxazocine-12-carboxamide
CID 71161820
N-tert-butyl-11-[(4-methoxyphenyl)methyl]-10-oxo-2-(trifluoromethyl)-12H-benzo[b][1,5]benzoxazocine-12-carboxamide
CID 71161471
N-tert-butyl-7-[(4-methoxyphenyl)methyl]-5,6-dioxo-8H-imidazo[1,5-a]pyrazine-8-carboxamide
CID 71162173
(4E)-N-tert-butyl-4-ethylidene-6-[(4-methoxyphenyl)methyl]-5-oxo-7H-thieno[2,3-c]pyridine-7-carboxamide
CID 134838501
(7R)-7-(4-methoxyanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92666144
N-tert-butyl-6-[(3,5-dimethylphenyl)methyl]-5-oxo-7H-benzo[d][2]benzazepine-7-carboxamide
CID 53242441
N-tert-butyl-8-[(4-methoxyphenyl)methyl]-9-oxo-2-thia-8,14-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-7-carboxamide
CID 71162333
ethyl 2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzoate
CID 22582305
(7R)-6-[(4-methoxyphenyl)methyl]-7-(2,4,6-trimethylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714277
(7S)-7-(4-methoxy-2-nitroanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714257
2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-7-yl]amino]benzamide
CID 22582261
(7S)-7-(5-fluoro-2-methylanilino)-6-[(4-methoxyphenyl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92714255

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide?
The IUPAC name of N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide (CID 71161815) is N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide.
What is the SMILES notation for N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide?
The canonical SMILES for N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide is COc1ccc(CN2C(=O)c3cccnc3Oc3c(C)ncc(CO)c3C2C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide?
The InChIKey is AZIWFBPSNKMLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-16-23-21(18(15-32)13-29-16)22(24(33)30-27(2,3)4)31(14-17-8-10-19(35-5)11-9-17)26(34)20-7-6-12-28-25(20)36-23/h6-13,22,32H,14-15H2,1-5H3,(H,30,33).
What are the key properties of N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide?
N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide has a molecular weight of 490.56 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-13-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-16-methyl-9-oxo-2-oxa-4,10,15-triazatricyclo[10.4.0.03,8]hexadeca-1(12),3(8),4,6,13,15-hexaene-11-carboxamide is sourced from PubChem (CID 71161815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).