[1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate

C27H31N3O3 — CID 140840597

IUPAC[1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate
SMILESCC1(O)CC(OC(=O)NC(C)(C)C)(c2ccc(-c3cnc(N)cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C27H31N3O3/c1-25(2,3)30-24(31)33-27(16-26(4,32)17-27)20-12-10-19(11-13-20)22-15-29-23(28)14-21(22)18-8-6-5-7-9-18/h5-15,32H,16-17H2,1-4H3,(H2,28,29)(H,30,31)
InChIKeyYBMXKPHNDNOTPD-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.26
Rot. Bonds4

About [1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate

[1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate (PubChem CID 140840597) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is [1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate
PubChem CID140840597
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name[1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate
SMILESCC1(O)CC(OC(=O)NC(C)(C)C)(c2ccc(-c3cnc(N)cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C27H31N3O3/c1-25(2,3)30-24(31)33-27(16-26(4,32)17-27)20-12-10-19(11-13-20)22-15-29-23(28)14-21(22)18-8-6-5-7-9-18/h5-15,32H,16-17H2,1-4H3,(H2,28,29)(H,30,31)
InChIKeyYBMXKPHNDNOTPD-UHFFFAOYSA-N
XLogP5.26
TPSA97.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate?
The IUPAC name of [1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate (CID 140840597) is [1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate.
What is the SMILES notation for [1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate?
The canonical SMILES for [1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate is CC1(O)CC(OC(=O)NC(C)(C)C)(c2ccc(-c3cnc(N)cc3-c3ccccc3)cc2)C1.
What is the InChIKey of [1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate?
The InChIKey is YBMXKPHNDNOTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-25(2,3)30-24(31)33-27(16-26(4,32)17-27)20-12-10-19(11-13-20)22-15-29-23(28)14-21(22)18-8-6-5-7-9-18/h5-15,32H,16-17H2,1-4H3,(H2,28,29)(H,30,31).
What are the key properties of [1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate?
[1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate has a molecular weight of 445.56 g/mol, XLogP of 5.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(6-amino-4-phenyl-3-pyridinyl)phenyl]-3-hydroxy-3-methylcyclobutyl] N-tert-butylcarbamate is sourced from PubChem (CID 140840597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).