1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one

C35H47N7O5 — CID 164698840

IUPAC1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one
SMILESCc1cc(C)n(CC(=O)N2CCCCN(C(=O)CCN3CCCCCC3=O)CCOc3cccc(c3)-c3nccn3CCC2)c(=O)n1
InChIInChI=1S/C35H47N7O5/c1-27-24-28(2)42(35(46)37-27)26-33(45)38-16-6-7-17-40(32(44)13-20-39-15-5-3-4-12-31(39)43)22-23-47-30-11-8-10-29(25-30)34-36-14-21-41(34)19-9-18-38/h8,10-11,14,21,24-25H,3-7,9,12-13,15-20,22-23,26H2,1-2H3
InChIKeyAREHPGHIGKZEMW-UHFFFAOYSA-N
MW645.81 g/mol
LogP3.44
Rot. Bonds5

About 1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one

1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one (PubChem CID 164698840) has the molecular formula C35H47N7O5 and a molecular weight of 645.81 g/mol. Its IUPAC name is 1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one.

Molecular Properties

Compound Name1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one
PubChem CID164698840
Molecular FormulaC35H47N7O5
Molecular Weight645.81 g/mol
Exact Mass645.36
IUPAC Name1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one
SMILESCc1cc(C)n(CC(=O)N2CCCCN(C(=O)CCN3CCCCCC3=O)CCOc3cccc(c3)-c3nccn3CCC2)c(=O)n1
InChIInChI=1S/C35H47N7O5/c1-27-24-28(2)42(35(46)37-27)26-33(45)38-16-6-7-17-40(32(44)13-20-39-15-5-3-4-12-31(39)43)22-23-47-30-11-8-10-29(25-30)34-36-14-21-41(34)19-9-18-38/h8,10-11,14,21,24-25H,3-7,9,12-13,15-20,22-23,26H2,1-2H3
InChIKeyAREHPGHIGKZEMW-UHFFFAOYSA-N
XLogP3.44
TPSA122.87 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.81
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11R)-11-(2-methylpropyl)-15-[3-(2-oxoazepan-1-yl)propanoyl]-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157015702
1-[10-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 162638653
2-methyl-1-[2-oxo-2-[15-[(2R)-oxolane-2-carbonyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]ethyl]indole-3-carbonitrile
CID 162634396
1-[15-(2-ethoxyacetyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-2-imidazo[2,1-b][1,3]thiazol-6-ylethanone
CID 164687807
methyl 5-[14-(3,4-dihydro-2H-chromene-6-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]-5-oxopentanoate
CID 164695639
1-[3-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]azepan-2-one
CID 70711022
N,N-dimethyl-10-[2-(oxolan-2-ylmethoxy)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-15-sulfonamide
CID 162629478
1-[9-[(2-amino-3-pyridinyl)methyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-14-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 162636647
formic acid;(3-methylsulfonylphenyl)-[10-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]methanone
CID 171317557
4,6-dimethyl-1-[2-[(3S)-3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 96575005
1-[4-(5-benzyl-1,5-diazacycloundec-1-yl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
CID 133066256
(11R)-15-[2-(2-cyclopropylbenzimidazol-1-yl)acetyl]-11-(2-methylpropyl)-19-oxa-3,6,9,12,15-pentazatricyclo[18.3.1.02,6]tetracosa-1(24),2,4,20,22-pentaene-10,13-dione
CID 157019533

Frequently Asked Questions

What is the IUPAC name of 1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one?
The IUPAC name of 1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one (CID 164698840) is 1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one.
What is the SMILES notation for 1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one?
The canonical SMILES for 1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one is Cc1cc(C)n(CC(=O)N2CCCCN(C(=O)CCN3CCCCCC3=O)CCOc3cccc(c3)-c3nccn3CCC2)c(=O)n1.
What is the InChIKey of 1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one?
The InChIKey is AREHPGHIGKZEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O5/c1-27-24-28(2)42(35(46)37-27)26-33(45)38-16-6-7-17-40(32(44)13-20-39-15-5-3-4-12-31(39)43)22-23-47-30-11-8-10-29(25-30)34-36-14-21-41(34)19-9-18-38/h8,10-11,14,21,24-25H,3-7,9,12-13,15-20,22-23,26H2,1-2H3.
What are the key properties of 1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one?
1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one has a molecular weight of 645.81 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[10-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-3-oxopropyl]azepan-2-one is sourced from PubChem (CID 164698840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).