tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate

C26H28N4O4S — CID 45378932

IUPACtert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIInChI=1S/C26H28N4O4S/c1-26(2,3)34-25(31)27-18-13-14-30(16-18)19-11-12-22-21(15-19)24(29-28-22)35(32,33)23-10-6-8-17-7-4-5-9-20(17)23/h4-12,15,18H,13-14,16H2,1-3H3,(H,27,31)(H,28,29)/t18-/m0/s1
InChIKeyCVEHDIDMILJMHM-SFHVURJKSA-N
MW492.60 g/mol
LogP4.65
Rot. Bonds4

About tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate (PubChem CID 45378932) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate
PubChem CID45378932
Molecular FormulaC26H28N4O4S
Molecular Weight492.60 g/mol
Exact Mass492.18
IUPAC Nametert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIInChI=1S/C26H28N4O4S/c1-26(2,3)34-25(31)27-18-13-14-30(16-18)19-11-12-22-21(15-19)24(29-28-22)35(32,33)23-10-6-8-17-7-4-5-9-20(17)23/h4-12,15,18H,13-14,16H2,1-3H3,(H,27,31)(H,28,29)/t18-/m0/s1
InChIKeyCVEHDIDMILJMHM-SFHVURJKSA-N
XLogP4.65
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate
CID 59848811
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[1-(3-cyanoquinolin-2-yl)pyrrolidin-3-yl]carbamate
CID 77496249

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate (CID 45378932) is tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc3n[nH]c(S(=O)(=O)c4cccc5ccccc45)c3c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is CVEHDIDMILJMHM-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-26(2,3)34-25(31)27-18-13-14-30(16-18)19-11-12-22-21(15-19)24(29-28-22)35(32,33)23-10-6-8-17-7-4-5-9-20(17)23/h4-12,15,18H,13-14,16H2,1-3H3,(H,27,31)(H,28,29)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 492.60 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(3-naphthalen-1-ylsulfonyl-2H-indazol-5-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 45378932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).