tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate

C32H37N5O5 — CID 18329654

IUPACtert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)NC(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C32H37N5O5/c1-5-41-30(39)34-29(38)37(22-24-8-10-25-9-7-23(21-33)19-26(25)20-24)28-13-11-27(12-14-28)35-15-6-16-36(18-17-35)31(40)42-32(2,3)4/h7-14,19-20H,5-6,15-18,22H2,1-4H3,(H,34,38,39)
InChIKeyUVQIZZSACRTXJM-UHFFFAOYSA-N
MW571.68 g/mol
LogP6.03
Rot. Bonds5

About tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate (PubChem CID 18329654) has the molecular formula C32H37N5O5 and a molecular weight of 571.68 g/mol. Its IUPAC name is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate
PubChem CID18329654
Molecular FormulaC32H37N5O5
Molecular Weight571.68 g/mol
Exact Mass571.28
IUPAC Nametert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate
SMILESCCOC(=O)NC(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C32H37N5O5/c1-5-41-30(39)34-29(38)37(22-24-8-10-25-9-7-23(21-33)19-26(25)20-24)28-13-11-27(12-14-28)35-15-6-16-36(18-17-35)31(40)42-32(2,3)4/h7-14,19-20H,5-6,15-18,22H2,1-4H3,(H,34,38,39)
InChIKeyUVQIZZSACRTXJM-UHFFFAOYSA-N
XLogP6.03
TPSA115.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate (CID 18329654) is tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate is CCOC(=O)NC(=O)N(Cc1ccc2ccc(C#N)cc2c1)c1ccc(N2CCCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate?
The InChIKey is UVQIZZSACRTXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N5O5/c1-5-41-30(39)34-29(38)37(22-24-8-10-25-9-7-23(21-33)19-26(25)20-24)28-13-11-27(12-14-28)35-15-6-16-36(18-17-35)31(40)42-32(2,3)4/h7-14,19-20H,5-6,15-18,22H2,1-4H3,(H,34,38,39).
What are the key properties of tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate has a molecular weight of 571.68 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(7-cyanonaphthalen-2-yl)methyl-(ethoxycarbonylcarbamoyl)amino]phenyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 18329654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).