tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate

C35H35N3O4 — CID 6735736

IUPACtert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCOC(=O)NC(c1ccccc1)c1ccccn1)Cc1cc2ccccc2c2ccccc12
InChIInChI=1S/C35H35N3O4/c1-35(2,3)42-34(40)38(24-27-23-26-15-7-8-16-28(26)30-18-10-9-17-29(27)30)21-22-41-33(39)37-32(25-13-5-4-6-14-25)31-19-11-12-20-36-31/h4-20,23,32H,21-22,24H2,1-3H3,(H,37,39)
InChIKeyJYFUCILVTBLVQX-UHFFFAOYSA-N
MW561.68 g/mol
LogP7.64
Rot. Bonds8

About tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate

tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate (PubChem CID 6735736) has the molecular formula C35H35N3O4 and a molecular weight of 561.68 g/mol. Its IUPAC name is tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate
PubChem CID6735736
Molecular FormulaC35H35N3O4
Molecular Weight561.68 g/mol
Exact Mass561.26
IUPAC Nametert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCOC(=O)NC(c1ccccc1)c1ccccn1)Cc1cc2ccccc2c2ccccc12
InChIInChI=1S/C35H35N3O4/c1-35(2,3)42-34(40)38(24-27-23-26-15-7-8-16-28(26)30-18-10-9-17-29(27)30)21-22-41-33(39)37-32(25-13-5-4-6-14-25)31-19-11-12-20-36-31/h4-20,23,32H,21-22,24H2,1-3H3,(H,37,39)
InChIKeyJYFUCILVTBLVQX-UHFFFAOYSA-N
XLogP7.64
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate (CID 6735736) is tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate is CC(C)(C)OC(=O)N(CCOC(=O)NC(c1ccccc1)c1ccccn1)Cc1cc2ccccc2c2ccccc12.
What is the InChIKey of tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate?
The InChIKey is JYFUCILVTBLVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4/c1-35(2,3)42-34(40)38(24-27-23-26-15-7-8-16-28(26)30-18-10-9-17-29(27)30)21-22-41-33(39)37-32(25-13-5-4-6-14-25)31-19-11-12-20-36-31/h4-20,23,32H,21-22,24H2,1-3H3,(H,37,39).
What are the key properties of tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate?
tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate has a molecular weight of 561.68 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(phenanthren-9-ylmethyl)-N-[2-[[phenyl(pyridin-2-yl)methyl]carbamoyloxy]ethyl]carbamate is sourced from PubChem (CID 6735736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).