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

C35H40N6O4 — CID 162634396

IUPAC2-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
SMILESCc1c(C#N)c2ccccc2n1CC(=O)N1CCCCN(C(=O)[C@H]2CCCO2)CCOc2cccc(c2)-c2nccn2CCC1
InChIInChI=1S/C35H40N6O4/c1-26-30(24-36)29-11-2-3-12-31(29)41(26)25-33(42)38-15-4-5-16-40(35(43)32-13-7-21-45-32)20-22-44-28-10-6-9-27(23-28)34-37-14-19-39(34)18-8-17-38/h2-3,6,9-12,14,19,23,32H,4-5,7-8,13,15-18,20-22,25H2,1H3/t32-/m1/s1
InChIKeyBANNSGVCGUDSOZ-JGCGQSQUSA-N
MW608.74 g/mol
LogP4.78
Rot. Bonds3

About 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

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 (PubChem CID 162634396) has the molecular formula C35H40N6O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID162634396
Molecular FormulaC35H40N6O4
Molecular Weight608.74 g/mol
Exact Mass608.31
IUPAC Name2-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
SMILESCc1c(C#N)c2ccccc2n1CC(=O)N1CCCCN(C(=O)[C@H]2CCCO2)CCOc2cccc(c2)-c2nccn2CCC1
InChIInChI=1S/C35H40N6O4/c1-26-30(24-36)29-11-2-3-12-31(29)41(26)25-33(42)38-15-4-5-16-40(35(43)32-13-7-21-45-32)20-22-44-28-10-6-9-27(23-28)34-37-14-19-39(34)18-8-17-38/h2-3,6,9-12,14,19,23,32H,4-5,7-8,13,15-18,20-22,25H2,1H3/t32-/m1/s1
InChIKeyBANNSGVCGUDSOZ-JGCGQSQUSA-N
XLogP4.78
TPSA105.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[10-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-15-yl]-(oxolan-2-yl)methanone
CID 164690850
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
(11R)-11-(2-methylpropyl)-15-[(2R)-oxolane-2-carbonyl]-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 157013505
10-[2-oxo-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethyl]acridin-9-one
CID 55515627
1-[4-[9-(oxane-3-carbonyl)-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaene-14-carbonyl]piperidin-1-yl]ethanone
CID 162626637
(1,1-dioxothiolan-3-yl)-[10-(isoquinoline-3-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 162633731
(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
2-[14-[2-[(2S)-5-oxopyrrolidin-2-yl]acetyl]-18-oxa-3,6,9,14-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-9-yl]acetic acid
CID 162637156
2-(3-cyano-2-methylindol-1-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 668670
2-methyl-1-[2-(6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]indole-3-carbonitrile
CID 78085304
[15-(1,3-dihydro-2-benzofuran-4-carbonyl)-18-oxa-3,6,10,15-tetrazatricyclo[17.3.1.02,6]tricosa-1(23),2,4,19,21-pentaen-10-yl]-(3-methylimidazo[4,5-b]pyridin-7-yl)methanone
CID 164693434
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(C#N)c2ccccc2n1CC(=O)N1CCCCN(C(=O)[C@H]2CCCO2)CCOc2cccc(c2)-c2nccn2CCC1.
What is the InChIKey of 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?
The InChIKey is BANNSGVCGUDSOZ-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H40N6O4/c1-26-30(24-36)29-11-2-3-12-31(29)41(26)25-33(42)38-15-4-5-16-40(35(43)32-13-7-21-45-32)20-22-44-28-10-6-9-27(23-28)34-37-14-19-39(34)18-8-17-38/h2-3,6,9-12,14,19,23,32H,4-5,7-8,13,15-18,20-22,25H2,1H3/t32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 608.74 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162634396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).