(1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid

C41H56FN7O4Si2 — CID 66733894

IUPAC(1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(N(CC2CCN(Cc3ccccc3)CC2)C(=O)O)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C41H56FN7O4Si2/c1-54(2,3)20-18-52-29-47(30-53-19-21-55(4,5)6)39-24-38(48(41(50)51)28-32-14-16-46(17-15-32)27-31-10-8-7-9-11-31)45-40-36(26-44-49(39)40)34-22-33-23-35(42)12-13-37(33)43-25-34/h7-13,22-26,32H,14-21,27-30H2,1-6H3,(H,50,51)
InChIKeyKGCZDHFKPZAQPY-UHFFFAOYSA-N
MW786.11 g/mol
LogP8.91
Rot. Bonds17

About (1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid

(1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid (PubChem CID 66733894) has the molecular formula C41H56FN7O4Si2 and a molecular weight of 786.11 g/mol. Its IUPAC name is (1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid.

Molecular Properties

Compound Name(1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid
PubChem CID66733894
Molecular FormulaC41H56FN7O4Si2
Molecular Weight786.11 g/mol
Exact Mass785.39
IUPAC Name(1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(N(CC2CCN(Cc3ccccc3)CC2)C(=O)O)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C41H56FN7O4Si2/c1-54(2,3)20-18-52-29-47(30-53-19-21-55(4,5)6)39-24-38(48(41(50)51)28-32-14-16-46(17-15-32)27-31-10-8-7-9-11-31)45-40-36(26-44-49(39)40)34-22-33-23-35(42)12-13-37(33)43-25-34/h7-13,22-26,32H,14-21,27-30H2,1-6H3,(H,50,51)
InChIKeyKGCZDHFKPZAQPY-UHFFFAOYSA-N
XLogP8.91
TPSA108.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.11
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid?
The IUPAC name of (1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid (CID 66733894) is (1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid.
What is the SMILES notation for (1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid?
The canonical SMILES for (1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1cc(N(CC2CCN(Cc3ccccc3)CC2)C(=O)O)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
What is the InChIKey of (1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid?
The InChIKey is KGCZDHFKPZAQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56FN7O4Si2/c1-54(2,3)20-18-52-29-47(30-53-19-21-55(4,5)6)39-24-38(48(41(50)51)28-32-14-16-46(17-15-32)27-31-10-8-7-9-11-31)45-40-36(26-44-49(39)40)34-22-33-23-35(42)12-13-37(33)43-25-34/h7-13,22-26,32H,14-21,27-30H2,1-6H3,(H,50,51).
What are the key properties of (1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid?
(1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid has a molecular weight of 786.11 g/mol, XLogP of 8.91, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpiperidin-4-yl)methyl-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]carbamic acid is sourced from PubChem (CID 66733894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).