methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate

C35H48FN5O3 — CID 146511613

IUPACmethyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
SMILESCNC(=O)c1ccc(N2CC(CN3CCC(C(CN4CCC4)(c4cccc(F)c4)[C@H]4CCC[C@@H]4NC(=O)OC)CC3)C2)cc1
InChIInChI=1S/C35H48FN5O3/c1-37-33(42)26-10-12-30(13-11-26)41-22-25(23-41)21-39-18-14-27(15-19-39)35(24-40-16-5-17-40,28-6-3-7-29(36)20-28)31-8-4-9-32(31)38-34(43)44-2/h3,6-7,10-13,20,25,27,31-32H,4-5,8-9,14-19,21-24H2,1-2H3,(H,37,42)(H,38,43)/t31-,32-,35?/m0/s1
InChIKeyNHPLBPZPUHTSHF-SVYHFPLZSA-N
MW605.80 g/mol
LogP4.50
Rot. Bonds10

About methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (PubChem CID 146511613) has the molecular formula C35H48FN5O3 and a molecular weight of 605.80 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
PubChem CID146511613
Molecular FormulaC35H48FN5O3
Molecular Weight605.80 g/mol
Exact Mass605.37
IUPAC Namemethyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate
SMILESCNC(=O)c1ccc(N2CC(CN3CCC(C(CN4CCC4)(c4cccc(F)c4)[C@H]4CCC[C@@H]4NC(=O)OC)CC3)C2)cc1
InChIInChI=1S/C35H48FN5O3/c1-37-33(42)26-10-12-30(13-11-26)41-22-25(23-41)21-39-18-14-27(15-19-39)35(24-40-16-5-17-40,28-6-3-7-29(36)20-28)31-8-4-9-32(31)38-34(43)44-2/h3,6-7,10-13,20,25,27,31-32H,4-5,8-9,14-19,21-24H2,1-2H3,(H,37,42)(H,38,43)/t31-,32-,35?/m0/s1
InChIKeyNHPLBPZPUHTSHF-SVYHFPLZSA-N
XLogP4.50
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.80
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
The IUPAC name of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate (CID 146511613) is methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate.
What is the SMILES notation for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
The canonical SMILES for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is CNC(=O)c1ccc(N2CC(CN3CCC(C(CN4CCC4)(c4cccc(F)c4)[C@H]4CCC[C@@H]4NC(=O)OC)CC3)C2)cc1.
What is the InChIKey of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
The InChIKey is NHPLBPZPUHTSHF-SVYHFPLZSA-N. The full InChI is InChI=1S/C35H48FN5O3/c1-37-33(42)26-10-12-30(13-11-26)41-22-25(23-41)21-39-18-14-27(15-19-39)35(24-40-16-5-17-40,28-6-3-7-29(36)20-28)31-8-4-9-32(31)38-34(43)44-2/h3,6-7,10-13,20,25,27,31-32H,4-5,8-9,14-19,21-24H2,1-2H3,(H,37,42)(H,38,43)/t31-,32-,35?/m0/s1.
What are the key properties of methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate?
methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate has a molecular weight of 605.80 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S,2R)-2-[2-(azetidin-1-yl)-1-(3-fluorophenyl)-1-[1-[[1-[4-(methylcarbamoyl)phenyl]azetidin-3-yl]methyl]piperidin-4-yl]ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 146511613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).