N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide

C26H31N5O — CID 167673386

IUPACN-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide
SMILESCCn1ccc2cc(C(=O)N[C@@H]3CCc4cc(N5CC6CCC(C6)C5)ccc4C3)nnc21
InChIInChI=1S/C26H31N5O/c1-2-30-10-9-21-14-24(28-29-25(21)30)26(32)27-22-7-5-20-13-23(8-6-19(20)12-22)31-15-17-3-4-18(11-17)16-31/h6,8-10,13-14,17-18,22H,2-5,7,11-12,15-16H2,1H3,(H,27,32)/t17?,18?,22-/m1/s1
InChIKeyBERLCOSRLZECHY-RWWKDMOOSA-N
MW429.57 g/mol
LogP3.97
Rot. Bonds4

About N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide

N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide (PubChem CID 167673386) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide
PubChem CID167673386
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC NameN-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide
SMILESCCn1ccc2cc(C(=O)N[C@@H]3CCc4cc(N5CC6CCC(C6)C5)ccc4C3)nnc21
InChIInChI=1S/C26H31N5O/c1-2-30-10-9-21-14-24(28-29-25(21)30)26(32)27-22-7-5-20-13-23(8-6-19(20)12-22)31-15-17-3-4-18(11-17)16-31/h6,8-10,13-14,17-18,22H,2-5,7,11-12,15-16H2,1H3,(H,27,32)/t17?,18?,22-/m1/s1
InChIKeyBERLCOSRLZECHY-RWWKDMOOSA-N
XLogP3.97
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide?
The IUPAC name of N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide (CID 167673386) is N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide.
What is the SMILES notation for N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide?
The canonical SMILES for N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide is CCn1ccc2cc(C(=O)N[C@@H]3CCc4cc(N5CC6CCC(C6)C5)ccc4C3)nnc21.
What is the InChIKey of N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide?
The InChIKey is BERLCOSRLZECHY-RWWKDMOOSA-N. The full InChI is InChI=1S/C26H31N5O/c1-2-30-10-9-21-14-24(28-29-25(21)30)26(32)27-22-7-5-20-13-23(8-6-19(20)12-22)31-15-17-3-4-18(11-17)16-31/h6,8-10,13-14,17-18,22H,2-5,7,11-12,15-16H2,1H3,(H,27,32)/t17?,18?,22-/m1/s1.
What are the key properties of N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide?
N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-(3-azabicyclo[3.2.1]octan-3-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-7-ethylpyrrolo[2,3-c]pyridazine-3-carboxamide is sourced from PubChem (CID 167673386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).