N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide

C29H39N5O2 — CID 173131493

IUPACN-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide
SMILESCN(C)C1CCN(c2cccc(C(=O)NCC3C4CN(C(=O)c5ccc(C(C)(C)C)cc5)CC34)n2)C1
InChIInChI=1S/C29H39N5O2/c1-29(2,3)20-11-9-19(10-12-20)28(36)34-17-23-22(24(23)18-34)15-30-27(35)25-7-6-8-26(31-25)33-14-13-21(16-33)32(4)5/h6-12,21-24H,13-18H2,1-5H3,(H,30,35)
InChIKeySCLPOGVJVVKHFO-UHFFFAOYSA-N
MW489.66 g/mol
LogP3.27
Rot. Bonds6

About N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide

N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide (PubChem CID 173131493) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide
PubChem CID173131493
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC NameN-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide
SMILESCN(C)C1CCN(c2cccc(C(=O)NCC3C4CN(C(=O)c5ccc(C(C)(C)C)cc5)CC34)n2)C1
InChIInChI=1S/C29H39N5O2/c1-29(2,3)20-11-9-19(10-12-20)28(36)34-17-23-22(24(23)18-34)15-30-27(35)25-7-6-8-26(31-25)33-14-13-21(16-33)32(4)5/h6-12,21-24H,13-18H2,1-5H3,(H,30,35)
InChIKeySCLPOGVJVVKHFO-UHFFFAOYSA-N
XLogP3.27
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide?
The IUPAC name of N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide (CID 173131493) is N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide is CN(C)C1CCN(c2cccc(C(=O)NCC3C4CN(C(=O)c5ccc(C(C)(C)C)cc5)CC34)n2)C1.
What is the InChIKey of N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide?
The InChIKey is SCLPOGVJVVKHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-29(2,3)20-11-9-19(10-12-20)28(36)34-17-23-22(24(23)18-34)15-30-27(35)25-7-6-8-26(31-25)33-14-13-21(16-33)32(4)5/h6-12,21-24H,13-18H2,1-5H3,(H,30,35).
What are the key properties of N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide?
N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide has a molecular weight of 489.66 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-tert-butylbenzoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-6-[3-(dimethylamino)pyrrolidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 173131493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).