9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate

C50H51N5O3 — CID 70014474

IUPAC9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCCC(NC(=O)c1c(CN2CCC(N3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C50H51N5O3/c1-2-45(35-15-5-3-6-16-35)52-49(56)47-42-23-13-14-24-46(42)51-48(36-17-7-4-8-18-36)43(47)33-53-27-25-37(26-28-53)54-29-31-55(32-30-54)50(57)58-34-44-40-21-11-9-19-38(40)39-20-10-12-22-41(39)44/h3-24,37,44-45H,2,25-34H2,1H3,(H,52,56)
InChIKeyDZTOHCZENLFBFI-UHFFFAOYSA-N
MW769.99 g/mol
LogP9.31
Rot. Bonds10

About 9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate

9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 70014474) has the molecular formula C50H51N5O3 and a molecular weight of 769.99 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
PubChem CID70014474
Molecular FormulaC50H51N5O3
Molecular Weight769.99 g/mol
Exact Mass769.40
IUPAC Name9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
SMILESCCC(NC(=O)c1c(CN2CCC(N3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIInChI=1S/C50H51N5O3/c1-2-45(35-15-5-3-6-16-35)52-49(56)47-42-23-13-14-24-46(42)51-48(36-17-7-4-8-18-36)43(47)33-53-27-25-37(26-28-53)54-29-31-55(32-30-54)50(57)58-34-44-40-21-11-9-19-38(40)39-20-10-12-22-41(39)44/h3-24,37,44-45H,2,25-34H2,1H3,(H,52,56)
InChIKeyDZTOHCZENLFBFI-UHFFFAOYSA-N
XLogP9.31
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.99
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate (CID 70014474) is 9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate is CCC(NC(=O)c1c(CN2CCC(N3CCN(C(=O)OCC4c5ccccc5-c5ccccc54)CC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate?
The InChIKey is DZTOHCZENLFBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H51N5O3/c1-2-45(35-15-5-3-6-16-35)52-49(56)47-42-23-13-14-24-46(42)51-48(36-17-7-4-8-18-36)43(47)33-53-27-25-37(26-28-53)54-29-31-55(32-30-54)50(57)58-34-44-40-21-11-9-19-38(40)39-20-10-12-22-41(39)44/h3-24,37,44-45H,2,25-34H2,1H3,(H,52,56).
What are the key properties of 9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate?
9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 769.99 g/mol, XLogP of 9.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[1-[[2-phenyl-4-(1-phenylpropylcarbamoyl)quinolin-3-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 70014474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).