9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

C59H58FN9O8 — CID 176581758

IUPAC9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESC=C(C)N(C(=C)C)c1cc(-c2ccc(=O)n(C)c2)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C59H58FN9O8/c1-37(2)69(38(3)4)52-32-41(40-19-21-53(70)65(5)34-40)33-62-55(52)57(73)61-22-28-76-29-27-68(59(75)77-36-49-44-14-8-6-12-42(44)43-13-7-9-15-45(43)49)35-54(71)66-23-25-67(26-24-66)58(74)48-30-39(18-20-50(48)60)31-51-46-16-10-11-17-47(46)56(72)64-63-51/h6-21,30,32-34,49H,1,3,22-29,31,35-36H2,2,4-5H3,(H,61,73)(H,64,72)
InChIKeyWXHLHFCTTULYJP-UHFFFAOYSA-N
MW1040.17 g/mol
LogP7.27
Rot. Bonds18

About 9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176581758) has the molecular formula C59H58FN9O8 and a molecular weight of 1040.17 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID176581758
Molecular FormulaC59H58FN9O8
Molecular Weight1040.17 g/mol
Exact Mass1039.44
IUPAC Name9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESC=C(C)N(C(=C)C)c1cc(-c2ccc(=O)n(C)c2)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C59H58FN9O8/c1-37(2)69(38(3)4)52-32-41(40-19-21-53(70)65(5)34-40)33-62-55(52)57(73)61-22-28-76-29-27-68(59(75)77-36-49-44-14-8-6-12-42(44)43-13-7-9-15-45(43)49)35-54(71)66-23-25-67(26-24-66)58(74)48-30-39(18-20-50(48)60)31-51-46-16-10-11-17-47(46)56(72)64-63-51/h6-21,30,32-34,49H,1,3,22-29,31,35-36H2,2,4-5H3,(H,61,73)(H,64,72)
InChIKeyWXHLHFCTTULYJP-UHFFFAOYSA-N
XLogP7.27
TPSA192.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001040.17
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 176581758) is 9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is C=C(C)N(C(=C)C)c1cc(-c2ccc(=O)n(C)c2)cnc1C(=O)NCCOCCN(CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)C(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is WXHLHFCTTULYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58FN9O8/c1-37(2)69(38(3)4)52-32-41(40-19-21-53(70)65(5)34-40)33-62-55(52)57(73)61-22-28-76-29-27-68(59(75)77-36-49-44-14-8-6-12-42(44)43-13-7-9-15-45(43)49)35-54(71)66-23-25-67(26-24-66)58(74)48-30-39(18-20-50(48)60)31-51-46-16-10-11-17-47(46)56(72)64-63-51/h6-21,30,32-34,49H,1,3,22-29,31,35-36H2,2,4-5H3,(H,61,73)(H,64,72).
What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate?
9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 1040.17 g/mol, XLogP of 7.27, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[2-[2-[[3-[bis(prop-1-en-2-yl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)pyridine-2-carbonyl]amino]ethoxy]ethyl]-N-[2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176581758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).