tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate

C33H45N5O5 — CID 163818248

About tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate

tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate (PubChem CID 163818248) has the molecular formula C33H45N5O5 and a molecular weight of 591.75 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate
• PubChem CID: 163818248
• Molecular Formula: C33H45N5O5
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.34
• IUPAC Name: tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(CCc1cccc(CN2CCC3(CC2)CNCCO3)c1)C[C@H](O)c1ccc(O)c2nc(N)ccc12
• InChI: InChI=1S/C33H45N5O5/c1-32(2,3)43-31(41)38(21-28(40)25-7-9-27(39)30-26(25)8-10-29(34)36-30)15-11-23-5-4-6-24(19-23)20-37-16-12-33(13-17-37)22-35-14-18-42-33/h4-10,19,28,35,39-40H,11-18,20-22H2,1-3H3,(H2,34,36)/t28-/m0/s1
• InChIKey: NTEFGYWETIZZJC-NDEPHWFRSA-N
• XLogP: 3.99
• TPSA: 133.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate (CID 163818248) is tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1cccc(CN2CCC3(CC2)CNCCO3)c1)C[C@H](O)c1ccc(O)c2nc(N)ccc12.

What is the InChIKey of tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate?

The InChIKey is NTEFGYWETIZZJC-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H45N5O5/c1-32(2,3)43-31(41)38(21-28(40)25-7-9-27(39)30-26(25)8-10-29(34)36-30)15-11-23-5-4-6-24(19-23)20-37-16-12-33(13-17-37)22-35-14-18-42-33/h4-10,19,28,35,39-40H,11-18,20-22H2,1-3H3,(H2,34,36)/t28-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate?

tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate has a molecular weight of 591.75 g/mol, XLogP of 3.99, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-(2-amino-8-hydroxyquinolin-5-yl)-2-hydroxyethyl]-N-[2-[3-(1-oxa-4,9-diazaspiro[5.5]undecan-9-ylmethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 163818248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).