tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate

C34H37FN6O2 — CID 135145895

IUPACtert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(CNCc6ccccc6)cc45)cc23)C1
InChIInChI=1S/C34H37FN6O2/c1-34(2,3)43-33(42)40-25-10-7-13-41(21-25)30-11-12-37-31-27(30)15-24(16-29(31)35)28-20-39-32-26(28)14-23(19-38-32)18-36-17-22-8-5-4-6-9-22/h4-6,8-9,11-12,14-16,19-20,25,36H,7,10,13,17-18,21H2,1-3H3,(H,38,39)(H,40,42)/t25-/m1/s1
InChIKeyOEUHFFQPQIBLQR-RUZDIDTESA-N
MW580.71 g/mol
LogP6.70
Rot. Bonds7

About tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate (PubChem CID 135145895) has the molecular formula C34H37FN6O2 and a molecular weight of 580.71 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate
PubChem CID135145895
Molecular FormulaC34H37FN6O2
Molecular Weight580.71 g/mol
Exact Mass580.30
IUPAC Nametert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(CNCc6ccccc6)cc45)cc23)C1
InChIInChI=1S/C34H37FN6O2/c1-34(2,3)43-33(42)40-25-10-7-13-41(21-25)30-11-12-37-31-27(30)15-24(16-29(31)35)28-20-39-32-26(28)14-23(19-38-32)18-36-17-22-8-5-4-6-9-22/h4-6,8-9,11-12,14-16,19-20,25,36H,7,10,13,17-18,21H2,1-3H3,(H,38,39)(H,40,42)/t25-/m1/s1
InChIKeyOEUHFFQPQIBLQR-RUZDIDTESA-N
XLogP6.70
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.71
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate (CID 135145895) is tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2ccnc3c(F)cc(-c4c[nH]c5ncc(CNCc6ccccc6)cc45)cc23)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate?
The InChIKey is OEUHFFQPQIBLQR-RUZDIDTESA-N. The full InChI is InChI=1S/C34H37FN6O2/c1-34(2,3)43-33(42)40-25-10-7-13-41(21-25)30-11-12-37-31-27(30)15-24(16-29(31)35)28-20-39-32-26(28)14-23(19-38-32)18-36-17-22-8-5-4-6-9-22/h4-6,8-9,11-12,14-16,19-20,25,36H,7,10,13,17-18,21H2,1-3H3,(H,38,39)(H,40,42)/t25-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate has a molecular weight of 580.71 g/mol, XLogP of 6.70, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[6-[5-[(benzylamino)methyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-8-fluoroquinolin-4-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 135145895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).