2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate

C41H38N4O3 — CID 21344353

IUPAC2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate
SMILESCCC(C)(CC(C)n1c2ccccc2c2ccccc21)C(=O)OCCN(C)c1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23
InChIInChI=1S/C41H38N4O3/c1-5-41(3,25-26(2)44-34-18-9-6-13-27(34)28-14-7-10-19-35(28)44)40(47)48-24-23-43(4)33-22-21-31-37-29(33)15-12-16-30(37)38-42-32-17-8-11-20-36(32)45(38)39(31)46/h6-22,26H,5,23-25H2,1-4H3
InChIKeyJUSBBEVDBPUGAY-UHFFFAOYSA-N
MW634.78 g/mol
LogP8.75
Rot. Bonds9

About 2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate

2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate (PubChem CID 21344353) has the molecular formula C41H38N4O3 and a molecular weight of 634.78 g/mol. Its IUPAC name is 2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate.

Molecular Properties

Compound Name2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate
PubChem CID21344353
Molecular FormulaC41H38N4O3
Molecular Weight634.78 g/mol
Exact Mass634.29
IUPAC Name2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate
SMILESCCC(C)(CC(C)n1c2ccccc2c2ccccc21)C(=O)OCCN(C)c1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23
InChIInChI=1S/C41H38N4O3/c1-5-41(3,25-26(2)44-34-18-9-6-13-27(34)28-14-7-10-19-35(28)44)40(47)48-24-23-43(4)33-22-21-31-37-29(33)15-12-16-30(37)38-42-32-17-8-11-20-36(32)45(38)39(31)46/h6-22,26H,5,23-25H2,1-4H3
InChIKeyJUSBBEVDBPUGAY-UHFFFAOYSA-N
XLogP8.75
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate with MolForge

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Related Compounds

9-ethenylcarbazole;15-[2-hydroxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one;methane;2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate;2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride
CID 160950208
15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 54512612
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid
CID 3467590
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
15-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 4999170
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbaldehyde
CID 88895903
17-(hexylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 132556769
N-(2-hydroxyethyl)-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxamide
CID 122483122
15-(4-acetylpiperazin-1-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 15508560

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate?
The IUPAC name of 2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate (CID 21344353) is 2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate.
What is the SMILES notation for 2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate?
The canonical SMILES for 2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate is CCC(C)(CC(C)n1c2ccccc2c2ccccc21)C(=O)OCCN(C)c1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23.
What is the InChIKey of 2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate?
The InChIKey is JUSBBEVDBPUGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4O3/c1-5-41(3,25-26(2)44-34-18-9-6-13-27(34)28-14-7-10-19-35(28)44)40(47)48-24-23-43(4)33-22-21-31-37-29(33)15-12-16-30(37)38-42-32-17-8-11-20-36(32)45(38)39(31)46/h6-22,26H,5,23-25H2,1-4H3.
What are the key properties of 2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate?
2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate has a molecular weight of 634.78 g/mol, XLogP of 8.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate is sourced from PubChem (CID 21344353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).