N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

C26H31N5O2 — CID 90011963

IUPACN-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCN(C)Cc1ccc(C(=O)N2CCC3(CC2)CC3CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIInChI=1S/C26H31N5O2/c1-30(2)17-18-3-5-19(6-4-18)25(33)31-11-8-26(9-12-31)14-21(26)16-28-24(32)23-13-20-15-27-10-7-22(20)29-23/h3-7,10,13,15,21,29H,8-9,11-12,14,16-17H2,1-2H3,(H,28,32)
InChIKeyMHDDCLUNDJPTHW-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.30
Rot. Bonds6

About N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 90011963) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID90011963
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCN(C)Cc1ccc(C(=O)N2CCC3(CC2)CC3CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIInChI=1S/C26H31N5O2/c1-30(2)17-18-3-5-19(6-4-18)25(33)31-11-8-26(9-12-31)14-21(26)16-28-24(32)23-13-20-15-27-10-7-22(20)29-23/h3-7,10,13,15,21,29H,8-9,11-12,14,16-17H2,1-2H3,(H,28,32)
InChIKeyMHDDCLUNDJPTHW-UHFFFAOYSA-N
XLogP3.30
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 90011963) is N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is CN(C)Cc1ccc(C(=O)N2CCC3(CC2)CC3CNC(=O)c2cc3cnccc3[nH]2)cc1.
What is the InChIKey of N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is MHDDCLUNDJPTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-30(2)17-18-3-5-19(6-4-18)25(33)31-11-8-26(9-12-31)14-21(26)16-28-24(32)23-13-20-15-27-10-7-22(20)29-23/h3-7,10,13,15,21,29H,8-9,11-12,14,16-17H2,1-2H3,(H,28,32).
What are the key properties of N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[4-[(dimethylamino)methyl]benzoyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 90011963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).