tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate

C32H26N4O5 — CID 102245463

IUPACtert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate
SMILESCN1C(=O)c2c(c3c4ccc(OCc5ccccc5)cc4n(C(=O)OC(C)(C)C)c3c3[nH]c4ncccc4c23)C1=O
InChIInChI=1S/C32H26N4O5/c1-32(2,3)41-31(39)36-21-15-18(40-16-17-9-6-5-7-10-17)12-13-19(21)23-25-24(29(37)35(4)30(25)38)22-20-11-8-14-33-28(20)34-26(22)27(23)36/h5-15H,16H2,1-4H3,(H,33,34)
InChIKeyPDEWTWYNXSDHBB-UHFFFAOYSA-N
MW546.58 g/mol
LogP6.41
Rot. Bonds3

About tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate

tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate (PubChem CID 102245463) has the molecular formula C32H26N4O5 and a molecular weight of 546.58 g/mol. Its IUPAC name is tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate
PubChem CID102245463
Molecular FormulaC32H26N4O5
Molecular Weight546.58 g/mol
Exact Mass546.19
IUPAC Nametert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate
SMILESCN1C(=O)c2c(c3c4ccc(OCc5ccccc5)cc4n(C(=O)OC(C)(C)C)c3c3[nH]c4ncccc4c23)C1=O
InChIInChI=1S/C32H26N4O5/c1-32(2,3)41-31(39)36-21-15-18(40-16-17-9-6-5-7-10-17)12-13-19(21)23-25-24(29(37)35(4)30(25)38)22-20-11-8-14-33-28(20)34-26(22)27(23)36/h5-15H,16H2,1-4H3,(H,33,34)
InChIKeyPDEWTWYNXSDHBB-UHFFFAOYSA-N
XLogP6.41
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate with MolForge

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Related Compounds

tert-butyl 13-methyl-12,14-dioxo-3,5,13,21,23-pentazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-3-carboxylate
CID 13006221
tert-butyl 13-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-3-carboxylate
CID 101161061
[1-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenylmethoxyindol-2-yl]boronic acid
CID 22309458
13-methyl-23-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 11081650
CID 153276556
CID 153276556
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267
13-methyl-5,21-bis(phenylmethoxy)-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
CID 11734329
1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate
CID 166446080
tert-butyl 2-(2-chloropyrimidin-4-yl)-5-phenylmethoxyindole-1-carboxylate
CID 44754983
tert-butyl 2-(6-chloropyrimidin-4-yl)-6-phenylmethoxyindole-1-carboxylate
CID 24902082
tert-butyl 3-[(R)-hydroxy-[(3S)-4-methylidene-5-oxooxolan-3-yl]methyl]-6-phenylmethoxyindole-1-carboxylate
CID 134944567
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CID 156903357

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate?
The IUPAC name of tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate (CID 102245463) is tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate.
What is the SMILES notation for tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate?
The canonical SMILES for tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate is CN1C(=O)c2c(c3c4ccc(OCc5ccccc5)cc4n(C(=O)OC(C)(C)C)c3c3[nH]c4ncccc4c23)C1=O.
What is the InChIKey of tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate?
The InChIKey is PDEWTWYNXSDHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O5/c1-32(2,3)41-31(39)36-21-15-18(40-16-17-9-6-5-7-10-17)12-13-19(21)23-25-24(29(37)35(4)30(25)38)22-20-11-8-14-33-28(20)34-26(22)27(23)36/h5-15H,16H2,1-4H3,(H,33,34).
What are the key properties of tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate?
tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate has a molecular weight of 546.58 g/mol, XLogP of 6.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-methyl-12,14-dioxo-20-phenylmethoxy-3,5,13,23-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-23-carboxylate is sourced from PubChem (CID 102245463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).