(7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

C48H57F3N8O4 — CID 170727753

IUPAC(7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
SMILESC=C1NC(=O)CC[C@@H]1N1Cc2c(ccc3c2OC[C@H]2CN(CC4COC(C)(CCN(CC)c5ccc([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(F)(F)F)nc5)C4)CCN32)C1=O
InChIInChI=1S/C48H57F3N8O4/c1-5-56(32-10-12-39(52-22-32)44-43-36(34-8-6-7-9-38(34)54-43)20-29(2)59(44)28-48(49,50)51)17-16-47(4)21-31(26-63-47)23-55-18-19-57-33(24-55)27-62-45-37-25-58(40-14-15-42(60)53-30(40)3)46(61)35(37)11-13-41(45)57/h6-13,22,29,31,33,40,44,54H,3,5,14-21,23-28H2,1-2,4H3,(H,53,60)/t29-,31?,33-,40+,44-,47?/m1/s1
InChIKeyQDIBQKSZFGPQMW-HBCSRLGOSA-N
MW867.03 g/mol
LogP6.80
Rot. Bonds10

About (7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one

(7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (PubChem CID 170727753) has the molecular formula C48H57F3N8O4 and a molecular weight of 867.03 g/mol. Its IUPAC name is (7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.

Molecular Properties

Compound Name(7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
PubChem CID170727753
Molecular FormulaC48H57F3N8O4
Molecular Weight867.03 g/mol
Exact Mass866.45
IUPAC Name(7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one
SMILESC=C1NC(=O)CC[C@@H]1N1Cc2c(ccc3c2OC[C@H]2CN(CC4COC(C)(CCN(CC)c5ccc([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(F)(F)F)nc5)C4)CCN32)C1=O
InChIInChI=1S/C48H57F3N8O4/c1-5-56(32-10-12-39(52-22-32)44-43-36(34-8-6-7-9-38(34)54-43)20-29(2)59(44)28-48(49,50)51)17-16-47(4)21-31(26-63-47)23-55-18-19-57-33(24-55)27-62-45-37-25-58(40-14-15-42(60)53-30(40)3)46(61)35(37)11-13-41(45)57/h6-13,22,29,31,33,40,44,54H,3,5,14-21,23-28H2,1-2,4H3,(H,53,60)/t29-,31?,33-,40+,44-,47?/m1/s1
InChIKeyQDIBQKSZFGPQMW-HBCSRLGOSA-N
XLogP6.80
TPSA109.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.03
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?
The IUPAC name of (7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one (CID 170727753) is (7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one.
What is the SMILES notation for (7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?
The canonical SMILES for (7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is C=C1NC(=O)CC[C@@H]1N1Cc2c(ccc3c2OC[C@H]2CN(CC4COC(C)(CCN(CC)c5ccc([C@@H]6c7[nH]c8ccccc8c7C[C@@H](C)N6CC(F)(F)F)nc5)C4)CCN32)C1=O.
What is the InChIKey of (7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?
The InChIKey is QDIBQKSZFGPQMW-HBCSRLGOSA-N. The full InChI is InChI=1S/C48H57F3N8O4/c1-5-56(32-10-12-39(52-22-32)44-43-36(34-8-6-7-9-38(34)54-43)20-29(2)59(44)28-48(49,50)51)17-16-47(4)21-31(26-63-47)23-55-18-19-57-33(24-55)27-62-45-37-25-58(40-14-15-42(60)53-30(40)3)46(61)35(37)11-13-41(45)57/h6-13,22,29,31,33,40,44,54H,3,5,14-21,23-28H2,1-2,4H3,(H,53,60)/t29-,31?,33-,40+,44-,47?/m1/s1.
What are the key properties of (7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one?
(7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one has a molecular weight of 867.03 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-5-[[5-[2-[ethyl-[6-[(1S,3R)-3-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3-pyridinyl]amino]ethyl]-5-methyloxolan-3-yl]methyl]-13-[(3S)-2-methylidene-6-oxopiperidin-3-yl]-9-oxa-2,5,13-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),11(15),16-trien-14-one is sourced from PubChem (CID 170727753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).