N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide

C34H37N7O4 — CID 146117312

IUPACN-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CCOc1ncccc1C(=O)N[C@H](Cc1cn(Cc3ccccc3)nn1)C2=O)NCc1ccccc1
InChIInChI=1S/C34H37N7O4/c42-31(36-20-24-8-3-1-4-9-24)18-26-13-16-40-22-27(26)14-17-45-33-29(12-7-15-35-33)32(43)37-30(34(40)44)19-28-23-41(39-38-28)21-25-10-5-2-6-11-25/h1-12,15,23,26-27,30H,13-14,16-22H2,(H,36,42)(H,37,43)/t26-,27-,30+/m0/s1
InChIKeyUFZQQCOJFOKPOG-FEVNIDIWSA-N
MW607.72 g/mol
LogP3.02
Rot. Bonds8

About N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide

N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide (PubChem CID 146117312) has the molecular formula C34H37N7O4 and a molecular weight of 607.72 g/mol. Its IUPAC name is N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
PubChem CID146117312
Molecular FormulaC34H37N7O4
Molecular Weight607.72 g/mol
Exact Mass607.29
IUPAC NameN-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1CCOc1ncccc1C(=O)N[C@H](Cc1cn(Cc3ccccc3)nn1)C2=O)NCc1ccccc1
InChIInChI=1S/C34H37N7O4/c42-31(36-20-24-8-3-1-4-9-24)18-26-13-16-40-22-27(26)14-17-45-33-29(12-7-15-35-33)32(43)37-30(34(40)44)19-28-23-41(39-38-28)21-25-10-5-2-6-11-25/h1-12,15,23,26-27,30H,13-14,16-22H2,(H,36,42)(H,37,43)/t26-,27-,30+/m0/s1
InChIKeyUFZQQCOJFOKPOG-FEVNIDIWSA-N
XLogP3.02
TPSA131.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.72
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide with MolForge

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Related Compounds

N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
CID 146117331
(3R)-3-[(1-benzyltriazol-4-yl)methyl]-18-(3-phenylpropyl)-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117499
2-[(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-7,13-dioxo-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaen-17-yl]-N-propan-2-ylacetamide
CID 146117441
(3R)-18-[(2-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)triazol-4-yl]methyl]-12,15-dioxa-1,4,10,18-tetrazatricyclo[18.2.2.06,11]tetracosa-6(11),7,9-triene-2,5-dione
CID 146117527
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
(10R,12S,17S,18R)-10-[(1-benzyltriazol-4-yl)methoxy]-17-(2-oxo-2-piperidin-1-ylethyl)-24-(trifluoromethyl)-21-oxa-8,14,26-triazapentacyclo[20.3.1.12,6.114,18.08,12]octacosa-1(26),2(28),3,5,22,24-hexaene-7,13-dione
CID 146117446
N-benzyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829877
N-[(1-benzyltriazol-4-yl)methyl]-2-phenoxyacetamide
CID 102109795
(12R,15S)-12-[(1-benzyltriazol-4-yl)methyl]-17-(4-fluorobenzoyl)-4,7-dioxa-1,10,13,17-tetrazabicyclo[13.4.0]nonadecane-2,11,14-trione
CID 154813206
1-benzyl-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 39249339
N-[4-[11-[(1-benzyltriazol-4-yl)methyl]-6,9,12-trioxo-1,4-dioxa-7,10,13-triazacyclopentadec-8-yl]butyl]-2-phenoxyacetamide
CID 146116289
N-[4-[(9S,13R)-4-methyl-7,11,14-trioxo-13-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]-3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-dien-9-yl]butyl]-2-phenoxyacetamide
CID 154813764

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide?
The IUPAC name of N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide (CID 146117312) is N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide?
The canonical SMILES for N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide is O=C(C[C@@H]1CCN2C[C@@H]1CCOc1ncccc1C(=O)N[C@H](Cc1cn(Cc3ccccc3)nn1)C2=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide?
The InChIKey is UFZQQCOJFOKPOG-FEVNIDIWSA-N. The full InChI is InChI=1S/C34H37N7O4/c42-31(36-20-24-8-3-1-4-9-24)18-26-13-16-40-22-27(26)14-17-45-33-29(12-7-15-35-33)32(43)37-30(34(40)44)19-28-23-41(39-38-28)21-25-10-5-2-6-11-25/h1-12,15,23,26-27,30H,13-14,16-22H2,(H,36,42)(H,37,43)/t26-,27-,30+/m0/s1.
What are the key properties of N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide?
N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide has a molecular weight of 607.72 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(1R,13R,18S)-13-[(1-benzyltriazol-4-yl)methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide is sourced from PubChem (CID 146117312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).