tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate

C42H47ClN4O7 — CID 142613264

IUPACtert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(c1nc(Cl)nn2c(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc12)C1CCCC1
InChIInChI=1S/C42H47ClN4O7/c1-41(2,3)54-40(48)46(32-21-13-14-22-32)38-33-23-24-35(47(33)45-39(43)44-38)42(49)37(52-27-31-19-11-6-12-20-31)36(51-26-30-17-9-5-10-18-30)34(53-42)28-50-25-29-15-7-4-8-16-29/h4-12,15-20,23-24,32,34,36-37,49H,13-14,21-22,25-28H2,1-3H3/t34-,36-,37-,42?/m1/s1
InChIKeyOOFUVVHYFBPRSJ-WBNMSDIISA-N
MW755.31 g/mol
LogP8.00
Rot. Bonds13

About tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate

tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate (PubChem CID 142613264) has the molecular formula C42H47ClN4O7 and a molecular weight of 755.31 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate
PubChem CID142613264
Molecular FormulaC42H47ClN4O7
Molecular Weight755.31 g/mol
Exact Mass754.31
IUPAC Nametert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(c1nc(Cl)nn2c(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc12)C1CCCC1
InChIInChI=1S/C42H47ClN4O7/c1-41(2,3)54-40(48)46(32-21-13-14-22-32)38-33-23-24-35(47(33)45-39(43)44-38)42(49)37(52-27-31-19-11-6-12-20-31)36(51-26-30-17-9-5-10-18-30)34(53-42)28-50-25-29-15-7-4-8-16-29/h4-12,15-20,23-24,32,34,36-37,49H,13-14,21-22,25-28H2,1-3H3/t34-,36-,37-,42?/m1/s1
InChIKeyOOFUVVHYFBPRSJ-WBNMSDIISA-N
XLogP8.00
TPSA116.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.31
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
The IUPAC name of tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate (CID 142613264) is tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
The canonical SMILES for tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate is CC(C)(C)OC(=O)N(c1nc(Cl)nn2c(C3(O)O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)ccc12)C1CCCC1.
What is the InChIKey of tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
The InChIKey is OOFUVVHYFBPRSJ-WBNMSDIISA-N. The full InChI is InChI=1S/C42H47ClN4O7/c1-41(2,3)54-40(48)46(32-21-13-14-22-32)38-33-23-24-35(47(33)45-39(43)44-38)42(49)37(52-27-31-19-11-6-12-20-31)36(51-26-30-17-9-5-10-18-30)34(53-42)28-50-25-29-15-7-4-8-16-29/h4-12,15-20,23-24,32,34,36-37,49H,13-14,21-22,25-28H2,1-3H3/t34-,36-,37-,42?/m1/s1.
What are the key properties of tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate?
tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate has a molecular weight of 755.31 g/mol, XLogP of 8.00, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-7-[(3R,4R,5R)-2-hydroxy-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-cyclopentylcarbamate is sourced from PubChem (CID 142613264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).