tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate

C33H39Cl2N3O4S — CID 135255026

IUPACtert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC12CCN(c1cc(OCc3ccccc3)c(Sc3cccc(Cl)c3Cl)nc1CO)CC2
InChIInChI=1S/C33H39Cl2N3O4S/c1-32(2,3)42-31(40)37-28-13-8-14-33(28)15-17-38(18-16-33)25-19-26(41-21-22-9-5-4-6-10-22)30(36-24(25)20-39)43-27-12-7-11-23(34)29(27)35/h4-7,9-12,19,28,39H,8,13-18,20-21H2,1-3H3,(H,37,40)/t28-/m1/s1
InChIKeyJRURFVXEYNTMAK-MUUNZHRXSA-N
MW644.67 g/mol
LogP8.27
Rot. Bonds8

About tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 135255026) has the molecular formula C33H39Cl2N3O4S and a molecular weight of 644.67 g/mol. Its IUPAC name is tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID135255026
Molecular FormulaC33H39Cl2N3O4S
Molecular Weight644.67 g/mol
Exact Mass643.20
IUPAC Nametert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCC12CCN(c1cc(OCc3ccccc3)c(Sc3cccc(Cl)c3Cl)nc1CO)CC2
InChIInChI=1S/C33H39Cl2N3O4S/c1-32(2,3)42-31(40)37-28-13-8-14-33(28)15-17-38(18-16-33)25-19-26(41-21-22-9-5-4-6-10-22)30(36-24(25)20-39)43-27-12-7-11-23(34)29(27)35/h4-7,9-12,19,28,39H,8,13-18,20-21H2,1-3H3,(H,37,40)/t28-/m1/s1
InChIKeyJRURFVXEYNTMAK-MUUNZHRXSA-N
XLogP8.27
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.67
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate (CID 135255026) is tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCC12CCN(c1cc(OCc3ccccc3)c(Sc3cccc(Cl)c3Cl)nc1CO)CC2.
What is the InChIKey of tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is JRURFVXEYNTMAK-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H39Cl2N3O4S/c1-32(2,3)42-31(40)37-28-13-8-14-33(28)15-17-38(18-16-33)25-19-26(41-21-22-9-5-4-6-10-22)30(36-24(25)20-39)43-27-12-7-11-23(34)29(27)35/h4-7,9-12,19,28,39H,8,13-18,20-21H2,1-3H3,(H,37,40)/t28-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 644.67 g/mol, XLogP of 8.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-8-[6-(2,3-dichlorophenyl)sulfanyl-2-(hydroxymethyl)-5-phenylmethoxy-3-pyridinyl]-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 135255026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).