N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C29H30N4O2 — CID 147342512

IUPACN,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCN1CCC2(CC1)COc1cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)ccc12
InChIInChI=1S/C29H30N4O2/c1-32(2)28(34)20-6-4-19(5-7-20)24-17-31-27-23(24)14-22(16-30-27)21-8-9-25-26(15-21)35-18-29(25)10-12-33(3)13-11-29/h4-9,14-17H,10-13,18H2,1-3H3,(H,30,31)
InChIKeyDDTZHUKLNAMWJI-UHFFFAOYSA-N
MW466.59 g/mol
LogP4.95
Rot. Bonds3

About N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 147342512) has the molecular formula C29H30N4O2 and a molecular weight of 466.59 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID147342512
Molecular FormulaC29H30N4O2
Molecular Weight466.59 g/mol
Exact Mass466.24
IUPAC NameN,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCN1CCC2(CC1)COc1cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)ccc12
InChIInChI=1S/C29H30N4O2/c1-32(2)28(34)20-6-4-19(5-7-20)24-17-31-27-23(24)14-22(16-30-27)21-8-9-25-26(15-21)35-18-29(25)10-12-33(3)13-11-29/h4-9,14-17H,10-13,18H2,1-3H3,(H,30,31)
InChIKeyDDTZHUKLNAMWJI-UHFFFAOYSA-N
XLogP4.95
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 147342512) is N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is CN1CCC2(CC1)COc1cc(-c3cnc4[nH]cc(-c5ccc(C(=O)N(C)C)cc5)c4c3)ccc12.
What is the InChIKey of N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is DDTZHUKLNAMWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2/c1-32(2)28(34)20-6-4-19(5-7-20)24-17-31-27-23(24)14-22(16-30-27)21-8-9-25-26(15-21)35-18-29(25)10-12-33(3)13-11-29/h4-9,14-17H,10-13,18H2,1-3H3,(H,30,31).
What are the key properties of N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 466.59 g/mol, XLogP of 4.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-(1'-methylspiro[2H-1-benzofuran-3,4'-piperidine]-6-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 147342512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).