[1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid

C28H31N3O5 — CID 67207350

IUPAC[1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCOC1=C(c2ccccc2)N(c2ccc(C3(NC(=O)O)CCC3)cc2)Cc2oc(NCCCO)cc21
InChIInChI=1S/C28H31N3O5/c1-35-26-22-17-24(29-15-6-16-32)36-23(22)18-31(25(26)19-7-3-2-4-8-19)21-11-9-20(10-12-21)28(13-5-14-28)30-27(33)34/h2-4,7-12,17,29-30,32H,5-6,13-16,18H2,1H3,(H,33,34)
InChIKeyFZCNSHOEHORPBQ-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.21
Rot. Bonds9

About [1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid

[1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 67207350) has the molecular formula C28H31N3O5 and a molecular weight of 489.57 g/mol. Its IUPAC name is [1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Name[1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID67207350
Molecular FormulaC28H31N3O5
Molecular Weight489.57 g/mol
Exact Mass489.23
IUPAC Name[1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid
SMILESCOC1=C(c2ccccc2)N(c2ccc(C3(NC(=O)O)CCC3)cc2)Cc2oc(NCCCO)cc21
InChIInChI=1S/C28H31N3O5/c1-35-26-22-17-24(29-15-6-16-32)36-23(22)18-31(25(26)19-7-3-2-4-8-19)21-11-9-20(10-12-21)28(13-5-14-28)30-27(33)34/h2-4,7-12,17,29-30,32H,5-6,13-16,18H2,1H3,(H,33,34)
InChIKeyFZCNSHOEHORPBQ-UHFFFAOYSA-N
XLogP5.21
TPSA107.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of [1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid (CID 67207350) is [1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for [1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for [1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid is COC1=C(c2ccccc2)N(c2ccc(C3(NC(=O)O)CCC3)cc2)Cc2oc(NCCCO)cc21.
What is the InChIKey of [1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is FZCNSHOEHORPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5/c1-35-26-22-17-24(29-15-6-16-32)36-23(22)18-31(25(26)19-7-3-2-4-8-19)21-11-9-20(10-12-21)28(13-5-14-28)30-27(33)34/h2-4,7-12,17,29-30,32H,5-6,13-16,18H2,1H3,(H,33,34).
What are the key properties of [1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid?
[1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 489.57 g/mol, XLogP of 5.21, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-(3-hydroxypropylamino)-4-methoxy-5-phenyl-7H-furo[2,3-c]pyridin-6-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67207350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).