1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine

C27H28N4O — CID 134806036

IUPAC1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(-c2cc3c(ccn3Cc3cccnc3)c(C3=CCOCC3)n2)cc1
InChIInChI=1S/C27H28N4O/c1-30(2)18-20-5-7-22(8-6-20)25-16-26-24(27(29-25)23-10-14-32-15-11-23)9-13-31(26)19-21-4-3-12-28-17-21/h3-10,12-13,16-17H,11,14-15,18-19H2,1-2H3
InChIKeyOUTKOGSOBLEJLR-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.01
Rot. Bonds6

About 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine

1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine (PubChem CID 134806036) has the molecular formula C27H28N4O and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine
PubChem CID134806036
Molecular FormulaC27H28N4O
Molecular Weight424.55 g/mol
Exact Mass424.23
IUPAC Name1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccc(-c2cc3c(ccn3Cc3cccnc3)c(C3=CCOCC3)n2)cc1
InChIInChI=1S/C27H28N4O/c1-30(2)18-20-5-7-22(8-6-20)25-16-26-24(27(29-25)23-10-14-32-15-11-23)9-13-31(26)19-21-4-3-12-28-17-21/h3-10,12-13,16-17H,11,14-15,18-19H2,1-2H3
InChIKeyOUTKOGSOBLEJLR-UHFFFAOYSA-N
XLogP5.01
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine (CID 134806036) is 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine is CN(C)Cc1ccc(-c2cc3c(ccn3Cc3cccnc3)c(C3=CCOCC3)n2)cc1.
What is the InChIKey of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine?
The InChIKey is OUTKOGSOBLEJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O/c1-30(2)18-20-5-7-22(8-6-20)25-16-26-24(27(29-25)23-10-14-32-15-11-23)9-13-31(26)19-21-4-3-12-28-17-21/h3-10,12-13,16-17H,11,14-15,18-19H2,1-2H3.
What are the key properties of 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine?
1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine has a molecular weight of 424.55 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3,6-dihydro-2H-pyran-4-yl)-1-(pyridin-3-ylmethyl)pyrrolo[3,2-c]pyridin-6-yl]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 134806036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).