formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine

C27H33N3O2S — CID 144711762

IUPACformamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine
SMILESC1=CC2=C(CC1)CCN(Cc1ccc(-c3cccc(SN4CCOCC4)c3)cc1)C2.NC=O
InChIInChI=1S/C26H30N2OS.CH3NO/c1-2-5-25-20-27(13-12-22(25)4-1)19-21-8-10-23(11-9-21)24-6-3-7-26(18-24)30-28-14-16-29-17-15-28;2-1-3/h2-3,5-11,18H,1,4,12-17,19-20H2;1H,(H2,2,3)
InChIKeyOUNMQTOFMICWGO-UHFFFAOYSA-N
MW463.65 g/mol
LogP4.65
Rot. Bonds5

About formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine

formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine (PubChem CID 144711762) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine.

Molecular Properties

Compound Nameformamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine
PubChem CID144711762
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC Nameformamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine
SMILESC1=CC2=C(CC1)CCN(Cc1ccc(-c3cccc(SN4CCOCC4)c3)cc1)C2.NC=O
InChIInChI=1S/C26H30N2OS.CH3NO/c1-2-5-25-20-27(13-12-22(25)4-1)19-21-8-10-23(11-9-21)24-6-3-7-26(18-24)30-28-14-16-29-17-15-28;2-1-3/h2-3,5-11,18H,1,4,12-17,19-20H2;1H,(H2,2,3)
InChIKeyOUNMQTOFMICWGO-UHFFFAOYSA-N
XLogP4.65
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.65
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine?
The IUPAC name of formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine (CID 144711762) is formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine.
What is the SMILES notation for formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine?
The canonical SMILES for formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine is C1=CC2=C(CC1)CCN(Cc1ccc(-c3cccc(SN4CCOCC4)c3)cc1)C2.NC=O.
What is the InChIKey of formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine?
The InChIKey is OUNMQTOFMICWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2OS.CH3NO/c1-2-5-25-20-27(13-12-22(25)4-1)19-21-8-10-23(11-9-21)24-6-3-7-26(18-24)30-28-14-16-29-17-15-28;2-1-3/h2-3,5-11,18H,1,4,12-17,19-20H2;1H,(H2,2,3).
What are the key properties of formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine?
formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine has a molecular weight of 463.65 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;4-[3-[4-(3,4,5,6-tetrahydro-1H-isoquinolin-2-ylmethyl)phenyl]phenyl]sulfanylmorpholine is sourced from PubChem (CID 144711762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).